# Search results of SQL query from the Crystallography Open Database # Date and time performed: 2025-04-25T14:04:33+02:00 # Query: # SELECT data.* # FROM # data JOIN jaltnames # ON altname = journal # WHERE # (status is null or status != 'retracted') and # (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'IUCrData') AND volume = 2 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical')) # ORDER BY file asc file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold "1545011","9.12236","0.0001","18.7734","0.0003","7.70271","0.0001","90","","108.576","0.001","90","","1250.42","0.03","173","","173","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","N-Bromo-S-(4-nitrophenyl)-S-phenylsulfimide","","- C12 H9 Br N2 O2 S -","- C12 H9 Br N2 O2 S -","- C48 H36 Br4 N8 O8 S4 -","4","1","IS4014","Sheikh, Md. Chanmiya; Yoshimura, Toshiaki; Fujii, Takayoshi; Miyatake, Ryuta","N-Bromo-S-(4-nitrophenyl)-S-phenylsulfimide","IUCrData","2017","2","1","x162033","","10.1107/S2414314616020332","","","1.54187","CuKα","","","0.0374","","","","0.1007","","","","","","1.082","","","","has coordinates,has Fobs","190041","2020-10-21","18:00:00","" "1545012","10.3476","0.0016","10.7877","0.0017","16.922","0.003","90","","106.214","0.008","90","","1813.8","0.5","173","","173","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H25 N O4 -","- C18 H25 N O4 -","- C72 H100 N4 O16 -","4","1","SU4117","Janzen, Daron E.; Majerle, Rita S.; Novosad, Katie L.","N,N-Dibutylanilinium hydrogen squarate","IUCrData","2017","2","1","x162065","","10.1107/S2414314616020654","","","0.71075","MoKα","","0.0654","0.0444","","","0.0986","0.1076","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","190042","2020-10-21","18:00:00","" "1545013","11.0543","0.001","12.1612","0.001","12.3464","0.001","119.14","0.004","94.668","0.005","93.182","0.005","1436.2","0.2","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","4-Iodo-N-(o-tolylsulfonyl)benzamide","","- C14 H12 I N O3 S -","- C14 H12 I N O3 S -","- C56 H48 I4 N4 O12 S4 -","4","2","","Naveen, S.; Suresha, E.; Sudha, A. G.; Lokanath, N. K.; Suchetan, P. A.; Abdoh, M.","4-Iodo-N-(o-tolylsulfonyl)benzamide","IUCrData","2017","2","1","x162030","","10.1107/S2414314616020307","","","1.54178","CuKα","","0.0814","0.0624","","","0.1633","0.1816","","","","","","1.05","","","","has coordinates,has Fobs","190043","2020-10-21","18:00:00","" "1545014","10.4024","0.0015","17.797","0.002","10.2829","0.0014","90","","112.908","0.007","90","","1753.5","0.4","113","2","113","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-(4-Amino-3-ethyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl)-1,3-diphenylpropan-1-one","","- C19 H20 N4 O S -","- C19 H20 N4 O S -","- C76 H80 N16 O4 S4 -","4","1","SU4113","Xu, Jianchao; Wang, Hewen","3-(4-Amino-3-ethyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl)-1,3-diphenylpropan-1-one","IUCrData","2017","2","1","x162001","","10.1107/S2414314616020010","","","0.71073","MoKα","","0.0635","0.0447","","","0.0903","0.099","","","","","","0.971","","","","has coordinates,has Fobs","190044","2020-10-21","18:00:00","" "1545015","11.139","0.007","6.979","0.004","12.546","0.008","90","","102.221","0.007","90","","953.2","1","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","trans-Diaquabis(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato-κO^2^,κO^4^)cobalt(II) dihydrate","","- C10 H10 Co F12 O8 -","- C10 H10 Co F12 O8 -","- C20 H20 Co2 F24 O16 -","2","0.5","WM4036","Tominaga, Takumi; Mochida, Tomoyuki","trans-Diaquabis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-κ^2^O,O')cobalt(II) dihydrate","IUCrData","2017","2","1","x170002","","10.1107/S2414314617000025","","","0.71073","MoKα","","0.033","0.0298","","","0.0773","0.0795","","","","","","1.087","","","","has coordinates,has Fobs","191426","2020-10-21","18:00:00","" "1545016","5.9923","0.0001","11.0704","0.0002","12.1128","0.0003","107.981","0.0009","91.3414","0.0009","97.2061","0.0009","756.6","0.03","294","2","294","2","","","","","","","","6","P -1","-P 1","2","","(E)-2-(5-Chloro-2-hydroxybenzylidene)-N-cyclohexylhydrazine-1-carbothioamide","","- C14 H18 Cl N3 O S -","- C14 H18 Cl N3 O S -","- C28 H36 Cl2 N6 O2 S2 -","2","1","SU4104","Arafath, Md. Azharul; Adam, Farook; Razali, Mohd. R.","(E)-2-(5-Chloro-2-hydroxybenzylidene)-N-cyclohexylhydrazine-1-carbothioamide","IUCrData","2017","2","1","x161997","","10.1107/S2414314616019970","","","0.71073","MoKα","","0.0603","0.0526","","","0.1263","0.1304","","","","","","1.123","","","","has coordinates,has Fobs","190046","2020-10-21","18:00:00","" "1545017","7.1284","0.0002","12.2818","0.0003","18.3709","0.0005","75.625","0.002","88.538","0.002","86.553","0.002","1555.1","0.07","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","(6-Fluoro-2-oxo-2H-chromen-4-yl)methyl diethylcarbamodithioate","","- C15 H16 F N O2 S2 -","- C15 H16 F N O2 S2 -","- C60 H64 F4 N4 O8 S8 -","4","2","SU4119","El-Khatatneh, Nasseem; Chandra; Rajesh, B. M.; Kumar, Shamantha; Doreswamy, B. H.; Mahendra, M.","(6-Fluoro-2-oxo-2H-chromen-4-yl)methyl diethylcarbamodithioate","IUCrData","2017","2","1","x162069","","10.1107/S2414314616020691","","","0.71073","MoKα","","0.0474","0.0363","","","0.0863","0.0935","","","","","","1.029","","","","has coordinates,has Fobs","190047","2020-10-21","18:00:00","" "1545018","8.4001","0.0008","9.6239","0.0009","18.0037","0.0018","90","","90","","90","","1455.5","0.2","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","1-Ethyl-4-phenyl-1,5-benzodiazepine-2-thione","","- C17 H16 N2 S -","- C17 H16 N2 S -","- C68 H64 N8 S4 -","4","1","SJ4080","El Ghayati, Lhoussaine; Hamou Ahabchane, Noureddine; Lamine Doumbia, Mohamadou; Sebbar, Nada Kheira; Essassi, El Mokhtar; Mague, Joel T.","1-Ethyl-4-phenyl-1,5-benzodiazepine-2-thione","IUCrData","2017","2","1","x161998","","10.1107/S2414314616019982","","","0.71073","MoKα","","0.0871","0.0454","","","0.1031","0.1165","","","","","","1.016","","","","has coordinates,has Fobs","190048","2020-10-21","18:00:00","" "1545019","23.44","0.003","4.6307","0.0006","10.6408","0.0013","90","","90","","90","","1155","0.3","100","2","100","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","(E)-2-Methyl-6-{[(5-methylpyridin-2-yl)imino]methyl}phenol","","- C14 H14 N2 O -","- C14 H14 N2 O -","- C56 H56 N8 O4 -","4","1","HB4107","Arafath, Md. Azharul; Adam, Farook; Razali, Mohd. R.","(E)-2-Methyl-6-{[(5-methylpyridin-2-yl)imino]methyl}phenol","IUCrData","2017","2","1","x162009","","10.1107/S2414314616020095","","","0.71073","MoKα","","0.0458","0.041","","","0.1084","0.1121","","","","","","1.089","","","","has coordinates,has Fobs","190049","2020-10-21","18:00:00","" "1545021","8.351","0.004","27.156","0.014","8.545","0.004","90","","99.414","0.007","90","","1911.7","1.6","173","","173","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Tris(2-methoxyphenyl)phosphine selenide","","- C21 H21 O3 P Se -","- C21 H21 O3 P Se -","- C84 H84 O12 P4 Se4 -","4","1","","Raymundo, Melina; Padgett, Clifford W.; Lynch, Will E.","Tris(2-methoxyphenyl)phosphine selenide","IUCrData","2017","2","1","x170009","","10.1107/S2414314617000098","","","0.71075","MoKα","","0.042","0.0341","","","0.0772","0.0836","","","","","","1.088","","","","has coordinates,has Fobs","190360","2020-10-21","18:00:00","" "1545033","10.1622","0.0006","19.1448","0.0008","8.4373","0.0005","90","","102.425","0.003","90","","1603.06","0.15","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-Cyclohexyl-5-(2-hydroxycyclohexanecarbonyl)-3-nitropyridin-2(1H)-one","","- C18 H18 N2 O5 -","- C18 H18 N2 O5 -","- C72 H72 N8 O20 -","4","1","SU4102","Ranjani, T. Siva; Poomathi, N.; Vimala, G.; Perumal, Paramasivam T.; Murugesan, K. Sakthi","1-Cyclohexyl-5-(2-hydroxybenzoyl)-3-nitropyridin-2(1H)-one","IUCrData","2017","2","1","x170004","","10.1107/S2414314617000049","","","0.71073","MoKα","","0.056","0.0355","","","0.0815","0.0942","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","190489","2020-10-21","18:00:00","" "1545034","9.9869","0.0006","5.3008","0.0003","13.9874","0.0009","90","","93.106","0.002","90","","739.39","0.08","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-Phenylisoxazolin-5-one","","- C9 H7 N O2 -","- C9 H7 N O2 -","- C36 H28 N4 O8 -","4","1","HB4110","Essaghouani, Abdelhanine; Boulhaoua, Mohammed; El Ouasif, Latifa; Sebbar, Nada Kheira; Essassi, El Mokhtar; Mague, Joel T.","3-Phenylisoxazolin-5-one: a redetermination","IUCrData","2017","2","1","x170032","","10.1107/S2414314617000323","","","1.54178","CuKα","","0.0382","0.0338","","","0.0849","0.0886","","","","","","1.099","","","","has coordinates,has Fobs","190490","2020-10-21","18:00:00","" "1545035","8.7383","0.0006","14.1443","0.0009","19.2405","0.0013","90.732","0.001","92.181","0.001","91.394","0.001","2375.4","0.3","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","1-Benzyl-2-benzylsulfanyl-4,4-diphenyl-4,5-dihydro-1H-imidazol-5-one","","- C29 H24 N2 O S -","- C29 H24 N2 O S -","- C116 H96 N8 O4 S4 -","4","2","SU4121","Akrad, Rachida; Mague, Joel T.; Guerrab, Walid; Taoufik, Jamal; Ansar, Mhamed; Ramli, Youssef","1-Benzyl-2-benzylsulfanyl-4,4-diphenyl-4,5-dihydro-1H-imidazol-5-one","IUCrData","2017","2","1","x170033","","10.1107/S2414314617000335","","","0.71073","MoKα","","0.1064","0.0553","","","0.1371","0.1582","","","","","","0.996","","","","has coordinates,has disorder,has Fobs","190491","2020-10-21","18:00:00","" "1545036","13.2381","0.0003","9.9265","0.0002","19.0348","0.0004","90","","100.693","0.001","90","","2457.89","0.09","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-Allyl-3'-phenyl-6'H-spiro[indoline-3,4'-isoxazolo[4',5':5,6]pyrido[2,3-d]pyrimidine]-2,5',7'(8'H,9'H)-trione dimethyl sulfoxide monosolvate","","- C26 H23 N5 O5 S -","- C26 H23 N5 O5 S -","- C104 H92 N20 O20 S4 -","4","1","SU4090","Seethalakshmi, P.; Palanivel, C.","1-Allyl-3'-phenyl-6'H-spiro[indoline-3,4'-isoxazolo[4',5':5,6]pyrido[2,3-d]pyrimidine]-2,5',7'(8'H,9'H)-trione dimethyl sulfoxide monosolvate","IUCrData","2017","2","1","x162044","","10.1107/S2414314616020447","","","0.71073","MoKα","","0.0602","0.0484","","","0.1317","0.1431","","","","","","0.993","","","","has coordinates,has Fobs","190492","2020-10-21","18:00:00","" "1545037","20.7954","0.0006","6.2107","0.0002","11.7871","0.0003","90","","90.653","0.001","90","","1522.25","0.08","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-Cyclohexyl-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4,5-dihydro-1-H-1,2,4-triazole-5-thione","","- C14 H21 N5 S -","- C14 H21 N5 S -","- C56 H84 N20 S4 -","4","1","HB4109","Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Marzouk, Adel A.; Abdel-Rahman, Hamdy M.; Hawaiz, Farouq E.","4-Cyclohexyl-3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione","IUCrData","2017","2","1","x170020","","10.1107/S2414314617000207","","","1.54178","CuKα","","0.0542","0.0477","","","0.1101","0.1153","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","190493","2020-10-21","18:00:00","" "1545038","10.9903","0.0011","11.2364","0.0011","14.1608","0.0014","89.737","0.008","78.229","0.006","60.997","0.007","1488.2","0.3","173","2","173.15","","","","","","","","","5","P -1","-P 1","2","","trans-Acetyldicarbonyl(η^5^-cyclopentadienyl)[tris(3,5-dimethylphenyl)phosphane-κP]molybdenum(II)","","- C33 H35 Mo O3 P -","- C33 H35 Mo O3 P -","- C66 H70 Mo2 O6 P2 -","2","1","","Whited, Matthew T.; Ruffer, Eli J.; Zhang, Jia; Rabaey, Dominique J.; Janzen, Daron E.","trans-Acetyldicarbonyl(η^5^-cyclopentadienyl)[tris(3,5-dimethylphenyl)phosphane-κP]molybdenum(II)","IUCrData","2017","2","1","x170042","","10.1107/S2414314617000426","","","0.71075","MoKα","","0.0496","0.0378","","","0.0835","0.0883","","","","","","1.045","","","","has coordinates,has Fobs","190494","2020-10-21","18:00:00","" "1545039","18.1163","0.0018","13.3947","0.0013","12.3002","0.0013","90","","104.223","0.004","90","","2893.3","0.5","296","2","296","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","N-(4-Chlorophenylsulfonyl)-4-iodobenzamide","","- C13 H9 Cl I N O3 S -","- C13 H9 Cl I N O3 S -","- C104 H72 Cl8 I8 N8 O24 S8 -","8","1","","Naveen, S.; Sudha, A. G.; Suresha, E.; Lokanath, N. K.; Suchetan, P. A.; Warad, Ismail","N-(4-Chlorophenylsulfonyl)-4-iodobenzamide","IUCrData","2017","2","1","x170025","","10.1107/S2414314617000256","","","1.54178","CuKα","","0.0668","0.0638","","","0.1651","0.1724","","","","","","1.078","","","","has coordinates,has Fobs","190495","2020-10-21","18:00:00","" "1545040","19.3473","0.0008","9.9623","0.0004","18.5845","0.0007","90","","116.194","0.002","90","","3214.2","0.2","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(Z)-1,4-Bis(2-chlorophenyl)-2-(methylsulfanyl)but-2-ene-1,4-dione","","- C17 H12 Cl2 O2 S -","- C17 H12 Cl2 O2 S -","- C136 H96 Cl16 O16 S8 -","8","1","SU4115","Ravi, A. J.; Vinayaka, A. C.; Roopashree, K. R.; Sadashiva, M. P.; Devarajegowda., H. C.","(Z)-1,4-Bis(2-chlorophenyl)-2-(methylsulfanyl)but-2-ene-1,4-dione","IUCrData","2017","2","1","x162047","","10.1107/S2414314616020472","","","1.54178","CuKα","","0.0536","0.0518","","","0.1392","0.1411","","","","","","1.077","","","","has coordinates,has Fobs","190496","2020-10-21","18:00:00","" "1545041","10.4412","0.0003","7.6959","0.0002","20.2651","0.0005","90","","102.311","0.002","90","","1590.95","0.07","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Ethyl 2,2-dimethyl-4-oxo-6-phenyl-2,3-dihydro-4H-pyran-5-carboxylate","Ethyl 2,2-dimethyl-4-oxo-6-phenyl-2,3-dihydro-4H-pyran-5-carboxylate","","- C16 H17 Cl O4 -","- C16 H17 Cl O4 -","- C64 H68 Cl4 O16 -","4","1","TK4027","Sharmila, N.; Sundar, T. V.; Sakthivel, P.; Venkatesan, P.","Ethyl 6-(4-chlorophenyl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-5-carboxylate","IUCrData","2017","2","1","x170034","","10.1107/S2414314617000347","","","0.71073","MoKα","","0.0531","0.0369","","","0.0969","0.1084","","","","","","1.026","","","","has coordinates,has Fobs","190497","2020-10-21","18:00:00","" "1545042","13.211","0.003","13.685","0.002","6.858","0.0014","90","","92.971","0.011","90","","1238.2","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(E)-1-(4-Fluorophenyl)-2-(2-oxidonaphthalen-1-yl)diazen-1-ium","","- C16 H11 F N2 O -","- C16 H11 F N2 O -","- C64 H44 F4 N8 O4 -","4","1","HB4108","Bougueria, Hassiba; Chetioui, Souheyla; Mili, Assia; eddine Bouaoud, Salah; Merazig, Hocine","(E)-1-(4-Fluorophenyl)-2-(2-oxidonaphthalen-1-yl)diazen-1-ium","IUCrData","2017","2","1","x170039","","10.1107/S2414314617000396","","","0.71073","MoKα","","0.076","0.0424","","","0.1098","0.1242","","","","","","0.971","","","","has coordinates,has Fobs","190498","2020-10-21","18:00:00","" "1545043","14.7725","0.0005","9.3588","0.0003","9.8079","0.0003","90","","116.308","0.0014","90","","1215.53","0.07","296","2","296","2","","","","","","","","5","C 1 c 1","C -2yc","9","4-[Bis(2-chloroethyl)amino]benzaldehyde","","","- C11 H13 Cl2 N O -","- C11 H13 Cl2 N O -","- C44 H52 Cl8 N4 O4 -","4","1","SU4089","Seethalakshmi, P.; Palanivel, C.","4-[Bis(2-chloroethyl)amino]benzaldehyde","IUCrData","2017","2","1","x162043","","10.1107/S2414314616020435","","","0.71073","MoKα","","0.0402","0.0378","","","0.0999","0.1025","","","","","","1.023","","","","has coordinates,has Fobs","190499","2020-10-21","18:00:00","" "1545044","31.531","0.003","4.2752","0.0004","14.108","0.0013","90","","90","","90","","1901.8","0.3","150","2","150","2","","","","","","","","5","P n a 21","P 2c -2n","33","","5-Fluoro-1-(prop-2-en-1-yl)-2,3-dihydro-1H-indole-2,3-dione","","- C11 H8 F N O2 -","- C11 H8 F N O2 -","- C88 H64 F8 N8 O16 -","8","2","VM4020","Qachchachi, Fatim-Zahrae; Mague, Joel T.; Kandri Rodi, Youssef; Haoudi, Amal; Ouzidan, Younes; Essassi, El Mokhtar","5-Fluoro-1-(prop-2-en-1-yl)-2,3-dihydro-1H-indole-2,3-dione","IUCrData","2017","2","1","x170028","","10.1107/S2414314617000281","","","1.54178","CuKα","","0.0796","0.0726","","","0.1771","0.1888","","","","","","1.096","","","","has coordinates,has Fobs","190500","2020-10-21","18:00:00","" "1545056","6.9175","0.0005","17.6267","0.0013","12.0029","0.0009","90","","91.017","0.001","90","","1463.32","0.19","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","catena-Poly[[μ~2~-4,4'-bis(pyridin-3-ylethynyl)-1,1'-biphenyl-κ^2^N:N']bis(μ~2~-thiocyanato-κ^2^N:S)bis(thiocyanato-κS)dimercury(II)]","","- C30 H16 Hg2 N6 S4 -","- C30 H16 Hg2 N6 S4 -","- C60 H32 Hg4 N12 S8 -","2","0.5","BH4022","Tan, Shuzhi; Liu, Leili; Du, Yongli","catena-Poly[[μ~2~-4,4'-bis(pyridin-3-ylethynyl)-1,1'-biphenyl-κ^2^N:N']bis(μ~2~-thiocyanato-κ^2^N:S)bis(thiocyanato-κS)dimercury(II)]","IUCrData","2017","2","1","x170059","","10.1107/S2414314617000591","","","0.71073","MoKα","","0.0354","0.0276","","","0.0592","0.0615","","","","","","1.016","","","","has coordinates,has Fobs","190610","2020-10-21","18:00:00","" "1545057","7.0373","0.0004","20.7068","0.0014","8.4725","0.0006","90","","92.088","0.003","90","","1233.79","0.14","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","9-Fluoro-2,4,4a,6-tetrahydrospiro[benzo[c]chromene-3,2'-[1,3]dioxolane]","","- C15 H15 F O3 -","- C15 H15 F O3 -","- C60 H60 F4 O12 -","4","1","","Ayswariya, I.; Rajalakshmi, P.; Krishnakumar, R.V.; Srinivasan, N.","9-Fluoro-2,4,4a,6-tetrahydrospiro[benzo[c]chromene-3,2'-[1,3]dioxolane]","IUCrData","2017","2","1","x170045","","10.1107/S2414314617000451","","","0.71073","MoKα","","0.0952","0.0453","","","0.0953","0.1211","","","","","","1.005","","","","has coordinates,has Fobs","190611","2020-10-21","18:00:00","" "1545117","7.4379","0.0004","18.736","0.0011","25.4469","0.0014","90","","90","","90","","3546.2","0.3","173","2","173","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","2,2'-[(1E,1'E)-1,2-Phenylenebis(azanylylidene)bis(methanylylidene)]bis(4-bromophenol)","","- C20 H14 Br2 N2 O2 -","- C20 H14 Br2 N2 O2 -","- C160 H112 Br16 N16 O16 -","8","1","","Dekar, Souad; Bendia, Sabrina; Ouari, Kamel","2,2'-[(1E,1'E)-1,2-Phenylenebis(azanylylidene)bis(methanylylidene)]bis(4-bromophenol)","IUCrData","2017","2","1","x170077","","10.1107/S2414314617000773","","","0.71073","MoKα","","0.0597","0.0365","","","0.0665","0.0722","","","","","","1.041","","","","has coordinates,has Fobs","190802","2020-10-21","18:00:00","" "1545118","9.2966","0.0004","23.0723","0.0011","9.8089","0.0004","90","","109.663","0.001","90","","1981.26","0.15","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-(5-Bromothiophen-2-yl)-1-phenyl-1H-phenanthro[9,10-d]imidazole","","- C25 H15 Br N2 S -","- C25 H15 Br N2 S -","- C100 H60 Br4 N8 S4 -","4","1","SU4124","Kavitha, T.; Mayakrishnan, Sivakalai; Perumal, T. Paramasivam; Suvasini, Chandramouleeswaran; Lakshmi, Srinivasakannan","2-(5-Bromothiophen-2-yl)-1-phenyl-1H-phenanthro[9,10-d]imidazole","IUCrData","2017","2","1","x170089","","10.1107/S241431461700089X","","","0.71073","MoKα","","0.0528","0.033","","","0.0841","0.0975","","","","","","1.037","","","","has coordinates,has Fobs","190803","2020-10-21","18:00:00","" "1545305","9.2595","0.0014","9.9204","0.0015","10.1731","0.0015","64.259","0.004","72.322","0.005","64.093","0.004","749.6","0.2","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","(Z)-4,6-Dichloro-N-(4-chlorophenyl)quinoline-3-carbimidoyl chloride","","- C16 H8 Cl4 N2 -","- C16 H8 Cl4 N2 -","- C32 H16 Cl8 N4 -","2","1","BT4044","Weil, Matthias; Siebert, David Chan Bodin; Schnürch, Michael","(Z)-4,6-Dichloro-N-(4-chlorophenyl)quinoline-3-carbimidoyl chloride","IUCrData","2017","2","2","x170274","","10.1107/S2414314617002747","","","0.71073","MoKα","","0.0315","0.0247","","","0.0649","0.0683","","","","","","1.038","","","","has coordinates,has Fobs","192432","2020-10-21","18:00:00","" "1545306","13.8301","0.0006","19.717","0.0009","10.2121","0.0005","90","","109.642","0.001","90","","2622.7","0.2","150","","149.99","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,4-Dimethylpyridinium iodide","","- C7 H10 I N -","- C7 H10 I N -","- C84 H120 I12 N12 -","12","3","SU4130","Deschner, Joshua; Choczynski, Jack M.; Wong, Calvin Y.; Hayes, Kathleen L.; Crisci, Ralph R.; Lasher, Emily M.; Dragonette, Joseph; Cardenas, Allan Jay P.","1,4-Dimethylpyridinium iodide","IUCrData","2017","2","2","x170269","","10.1107/S2414314617002693","","","0.71073","MoKα","","0.0244","0.021","","","0.0461","0.0476","","","","","","1.142","","","","has coordinates,has Fobs","192433","2020-10-21","18:00:00","" "1545307","5.514","0.0011","12.418","0.003","15.372","0.003","90","","90","","90","","1052.6","0.4","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","3-Hydroxy-2-[(4-hydroxybenzyl)azaniumyl]propanoate monohydrate","","- C10 H15 N O5 -","- C10 H15 N O5 -","- C40 H60 N4 O20 -","4","1","HB4124","Gao, Min; Lu, Li-Ping","3-Hydroxy-2-[(4-hydroxybenzyl)azaniumyl]propanoate monohydrate","IUCrData","2017","2","2","x170271","","10.1107/S2414314617002711","","","0.72","synchrotron","","0.037","0.0357","","","0.096","0.0972","","","","","","1.105","","","","has coordinates,has Fobs","192434","2020-10-21","18:00:00","" "1545308","3.8091","0.0003","10.2616","0.0009","11.9768","0.0011","90","","96.165","0.003","90","","465.44","0.07","298","2","298","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1,4-Bis(1H-1,2,4-triazol-1-yl)benzene","","- C10 H8 N6 -","- C10 H8 N6 -","- C20 H16 N12 -","2","0.5","HB4114","Du, Ran; Meng, Li; Lu, Li-Ping","1,4-Bis(1H-1,2,4-triazol-1-yl)benzene","IUCrData","2017","2","2","x170272","","10.1107/S2414314617002723","","","0.71073","MoKα","","0.0542","0.0431","","","0.1082","0.1144","","","","","","1.026","","","","has coordinates,has Fobs","192435","2020-10-21","18:00:00","" "1545376","17.548","0.005","8.719","0.003","12.237","0.004","90","","108.38","0.009","90","","1776.8","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-[(Benzo[d][1,3]dioxol-5-yl)methyl]-3-[4-(pyridin-2-yl)phenyl]-4,5-dihydroisoxazole","","- C22 H18 N2 O3 -","- C22 H18 N2 O3 -","- C88 H72 N8 O12 -","4","1","PK4012","El-Khatatneh, Nasseem; Vinayaka, A. C.; Chandra; Sadashiva, M. P.; Jeyaseelan, S.; Mahendra, M.","5-[(Benzo[d][1,3]dioxol-5-yl)methyl]-3-[4-(pyridin-2-yl)phenyl]-4,5-dihydroisoxazole","IUCrData","2017","2","2","x170278","","10.1107/S2414314617002784","","","0.71073","MoKα","","0.0621","0.0444","","","0.1171","0.1271","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","192761","2020-10-21","18:00:00","" "1545377","10.4395","0.0001","10.8739","0.0001","16.7853","0.0002","90","","95.448","0.001","90","","1896.83","0.03","123","","123","","","","","","","","","3","P 1 21 1","P 2yb","4","Cannabidiol","2-[(1R,6R)-3-Methyl-6-(prop-1-en-2-yl)cyclohex-2-enyl]-5-pentylbenzene-1,3-diol","","- C21 H30 O2 -","- C21 H30 O2 -","- C84 H120 O8 -","4","2","SU4129","Mayr, Tobias; Grassl, Tobias; Korber, Nikolaus; Christoffel, Volker; Bodensteiner, Michael","Cannabidiol revisited","IUCrData","2017","2","2","x170276","","10.1107/S2414314617002760","","","1.39222","CuKβ","","0.0336","0.0322","","","0.0861","0.0881","","","","","","1.027","","","","has coordinates,has Fobs","192762","2020-10-21","18:00:00","" "1545378","8.8003","0.0006","8.8003","0.0006","19.772","0.002","90","","90","","90","","1531.2","0.2","93","","93","","","","","","","","","6","P 43 21 2","P 4nw 2abw","96","","cis,trans-Dicarbonyldichlorido(1,10-phenanthroline-5,6-dione-κ^2^N,N')ruthenium(II)","","- C14 H6 Cl2 N2 O4 Ru -","- C14 H6 Cl2 N2 O4 Ru -","- C56 H24 Cl8 N8 O16 Ru4 -","4","0.5","","Takase, Tsugiko; Takahashi, Kasumi; Oyama, Dai","cis,trans-Dicarbonyldichlorido(1,10-phenanthroline-5,6-dione-κ^2^N,N')ruthenium(II)","IUCrData","2017","2","2","x170288","","10.1107/S2414314617002887","","","0.71075","MoKα","","","0.0249","","","","0.0613","","","","","","1.082","","","","has coordinates,has Fobs","192763","2020-10-21","18:00:00","" "1545379","6.9962","0.0013","18.654","0.004","12.426","0.003","90","","91.273","0.005","90","","1621.3","0.6","296","2","296","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(1S,2R,8R)-11-Amino-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-10-en-9-one","","- C16 H23 Cl2 N O -","- C16 H23 Cl2 N O -","- C64 H92 Cl8 N4 O4 -","4","2","","Ait Elhad, Mustapha; Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Oukhrib, Abdelouahd; Berraho, Moha","(1S,2R,8R)-11-Amino-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-10-en-9-one","IUCrData","2017","2","2","x170255","","10.1107/S2414314617002553","","","0.71073","MoKα","","0.0594","0.0381","","","0.0835","0.0938","","","","","","1.016","","","","has coordinates,has Fobs","192764","2020-10-21","18:00:00","" "1545380","12.486","0.007","9.738","0.005","16.089","0.009","90","","109.518","0.006","90","","1843.8","1.7","93","","93","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-[5-(Diphenylamino)penta-2,4-diyn-1-yl]benzamide","","- C24 H18 N2 O -","- C24 H18 N2 O -","- C96 H72 N8 O4 -","4","1","FF4013","Kawashima, Takuya; Okuno, Tsunehisa","N-[5-(Diphenylamino)penta-2,4-diyn-1-yl]benzamide","IUCrData","2017","2","2","x170277","","10.1107/S2414314617002772","","","0.71075","MoKα","","0.0892","0.0602","","","0.141","0.1619","","","","","","1.064","","","","has coordinates,has Fobs","192765","2020-10-21","18:00:00","" "1545381","17.511","0.001","8.9191","0.0007","25.2761","0.0015","90","","92.179","0.002","90","","3944.8","0.4","100","0.2","100","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2,7-Dibromo-10'H-spiro[fluorene-9,9'-phenanthren]-10'-one","","- C26 H14 Br2 O -","- C26 H14 Br2 O -","- C208 H112 Br16 O8 -","8","2","SU5344","Chen, Yih-Chun; Watanabe, Motonori; Wen, Yuh-Sheng; Chang, Yuan Jay","2,7-Dibromo-10'H-spiro[fluorene-9,9'-phenanthren]-10'-one","IUCrData","2017","2","2","x170301","","10.1107/S2414314617003017","","","0.71073","MoKα","","0.0402","0.0276","","","0.0589","0.0634","","","","","","1.027","","","","has coordinates,has Fobs","192766","2020-10-21","18:00:00","" "1545382","8.6572","0.0002","8.8108","0.0002","14.2054","0.0003","79.406","0.001","86.24","0.001","67.895","0.001","986.78","0.04","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","trans-Bis(N-{2-[2-(3-methyl-1H-pyrazol-5-yl-κN^2^)acetamido-κO]phenyl}benzamide)bis(perchlorato-κO)copper(II)","","- C38 H36 Cl2 Cu N8 O12 -","- C38 H36 Cl2 Cu N8 O12 -","- C38 H36 Cl2 Cu N8 O12 -","1","0.5","ZQ4016","Chkirate, Karim; Sebbar, Nada Kheira; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T.","trans-Bis(N-{2-[2-(3-methyl-1H-pyrazol-5-yl-κN^2^)acetamido-κO]phenyl}benzamide)bis(perchlorato-κO)copper(II)","IUCrData","2017","2","2","x170285","","10.1107/S2414314617002851","","","1.54178","CuKα","","0.0563","0.0437","","","0.1092","0.1181","","","","","","1.038","","","","has coordinates,has Fobs","192767","2020-10-21","18:00:00","" "1545383","9.7147","0.0003","10.0052","0.0003","16.3078","0.0005","90","","90","","90","","1585.08","0.08","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","N-[(3aR*,3bS*)-1,3b,7,7-Tetramethyl-3,3b,4,5,6,7,7a,7b-octahydro-3aH-cyclopenta[3,4]cyclobuta[1,2]benzen-3a-yl]acetamide","","- C17 H27 N O -","- C17 H27 N O -","- C68 H108 N4 O4 -","4","1","","Ait Elhad, Mustapha; Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Oukhrib, Abdelouahd; Berraho, Moha","N-[(3aR*,3bS*)-1,3b,7,7-Tetramethyl-3a,3b,4,5,6,7,7a,7b-octahydro-3H-cyclopenta[3,4]cyclobuta[1,2]benzen-3a-yl]acetamide","IUCrData","2017","2","2","x170275","","10.1107/S2414314617002759","","","0.71073","MoKα","","0.0412","0.0383","","","0.0997","0.1028","","","","","","1.055","","","","has coordinates,has Fobs","192768","2020-10-21","18:00:00","" "1545384","10.4328","0.0012","14.3157","0.0015","10.4869","0.0012","90","","117.064","0.006","90","","1394.7","0.3","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,5-Dimethoxy-N-phenylbenzenesulfonamide","","- C14 H15 N O4 S -","- C14 H15 N O4 S -","- C56 H60 N4 O16 S4 -","4","1","HB4126","Shakuntala, K.; Kumari, Vijaya; Lokanath, N. K.; Naveen, S.; Suchetan, P. A.","2,5-Dimethoxy-N-phenylbenzenesulfonamide","IUCrData","2017","2","2","x170311","","10.1107/S241431461700311X","","","1.54178","CuKα","","0.0756","0.0666","","","0.1767","0.1857","","","","","","1.036","","","","has coordinates,has Fobs","192769","2020-10-21","18:00:00","" "1545385","8.0315","0.0011","9.7147","0.0014","10.7577","0.0015","111.205","0.004","90.226","0.005","109.381","0.004","730.81","0.18","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","Dibromido(N-phenylbenzamidine-κN')tin(II)","","- C13 H12 Br2 N2 Sn -","- C13 H12 Br2 N2 Sn -","- C26 H24 Br4 N4 Sn2 -","2","1","ZQ4017","Ma, Xiuming","Dibromido(N-phenylbenzamidine-κN')tin(II)","IUCrData","2017","2","2","x170316","","10.1107/S2414314617003169","","","0.71073","MoKα","","0.0313","0.0248","","","0.0525","0.0553","","","","","","1.047","","","","has coordinates,has Fobs","192770","2020-10-21","18:00:00","" "1545386","9.5114","0.0008","12.308","0.0011","12.5537","0.0011","90","","98.962","0.003","90","","1451.7","0.2","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-Methylanilinium 3-carboxy-4-hydroxybenzenesulfonate","","- C14 H15 N O6 S -","- C14 H15 N O6 S -","- C56 H60 N4 O24 S4 -","4","1","BT4043","Kalaiyarasi, S.; Suresh, S.; Akilan, R.; Kumar, R. Mohan; Chakkaravarthi, G.","4-Methylanilinium 3-carboxy-4-hydroxybenzenesulfonate","IUCrData","2017","2","2","x170254","","10.1107/S2414314617002541","","","0.71073","MoKα","","0.0777","0.0512","","","0.1225","0.1417","","","","","","1.096","","","","has coordinates,has Fobs","192771","2020-10-21","18:00:00","" "1545387","8.422","0.0003","10.041","0.0004","10.8799","0.0004","101.889","0.002","94.104","0.002","90.402","0.001","897.79","0.06","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","N-{2-[2-(5-Methyl-1H-pyrazol-3-yl)acetamido]phenyl}benzamide monohydrate","","- C19 H20 N4 O3 -","- C19 H20 N4 O3 -","- C38 H40 N8 O6 -","2","1","SJ4090","Chkirate, Karim; Mague, Joel T.; Sebbar, Nada Kheira; Ouzidan, Younes; Essassi, El Mokhtar","N-{2-[2-(5-Methyl-1H-pyrazol-3-yl)acetamido]phenyl}benzamide monohydrate","IUCrData","2017","2","2","x170251","","10.1107/S2414314617002516","","","1.54178","CuKα","","0.0444","0.0382","","","0.1062","0.1142","","","","","","1.062","","","","has coordinates,has Fobs","192772","2020-10-21","18:00:00","" "1545479","25.3512","0.0009","14.9091","0.0005","10.7525","0.0003","90","","101.725","0.002","90","","3979.3","0.2","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-Chloro-6-nitro-1-[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-indazole","","- C18 H23 Cl N6 O2 -","- C18 H23 Cl N6 O2 -","- C144 H184 Cl8 N48 O16 -","8","2","HB4116","Mohamed Abdelahi, Mohamed Mokhtar; Boulhaoua, Mohammed; Essaghouani, Abdelhanine; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.","3-Chloro-6-nitro-1-[(1-octyl-1H-1,2,3-triazol-4-yl)methyl]-1H-indazole","IUCrData","2017","2","2","x170146","","10.1107/S2414314617001468","","","1.54178","CuKα","","0.0955","0.0577","","","0.1045","0.1165","","","","","","1.093","","","","has coordinates,has disorder,has Fobs","193941","2020-10-21","18:00:00","" "1545480","15.4975","0.001","7.8125","0.0005","24.1875","0.0018","90","","107.517","0.008","90","","2792.7","0.4","293","2","293.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","(S)-3-[(S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyloxazolidin-2-one 0.67-hydrate","","- C20 H21.33333 F N O4.66667 -","- C20 H21.3333 F N O4.66667 -","- C120 H128 F6 N6 O28 -","6","3","SJ4083","Wang, Xiao-Guang; Ma, Qing-Shuang; Sun, Bin; Xu, Lei; Zhan, Feng-Tao; Zheng, Geng-Xiu","(S)-3-[(S)-5-(4-Fluorophenyl)-5-hydroxypentanoyl]-4-phenyloxazolidin-2-one 0.67-hydrate","IUCrData","2017","2","2","x170213","","10.1107/S2414314617002139","","","1.54184","CuKα","","0.052","0.042","","","0.1117","0.119","","","","","","1.058","","","","has coordinates,has Fobs","214153","2020-10-21","18:00:00","" "1545481","9.5679","0.0012","11.433","0.0013","12.7993","0.0015","90","","108.257","0.004","90","","1329.6","0.3","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Ethyl (E)-2-(2,7-dimethyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-4-ylidene)acetate","","- C14 H14 O5 -","- C14 H14 O5 -","- C56 H56 O20 -","4","1","","Bassou, Oulemda; Chicha, Hakima; Bouissane, Latifa; Rakib, El Mostapha; Saadi, Mohamed; El Ammari, Lahcen","Ethyl (E)-2-(2,7-dimethyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-4-ylidene)acetate","IUCrData","2017","2","2","x170208","","10.1107/S2414314617002085","","","0.71073","MoKα","","0.0762","0.0432","","","0.1183","0.137","","","","","","1.029","","","","has coordinates,has Fobs","193943","2020-10-21","18:00:00","" "1545482","11.8003","0.0012","17.9297","0.0016","9.8723","0.0008","90","","110.279","0.005","90","","1959.3","0.3","113","2","113","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(E)-2-({[3-Benzylsulfanyl-5-(p-tolyl)-4H-1,2,4-triazol-4-yl]imino}methyl)phenol","","- C23 H20 N4 O S -","- C23 H20 N4 O S -","- C92 H80 N16 O4 S4 -","4","1","SU5342","Hou, Qian; Li, Lu; Wang, Hewen","(E)-2-({[3-Benzylsulfanyl-5-(p-tolyl)-4H-1,2,4-triazol-4-yl]imino}methyl)phenol","IUCrData","2017","2","2","x170211","","10.1107/S2414314617002115","","","0.71073","MoKα","","0.051","0.0412","","","0.0942","0.0992","","","","","","1.074","","","","has coordinates,has Fobs","193944","2020-10-21","18:00:00","" "1545483","8.6575","0.0002","7.1749","0.0001","25.3062","0.0005","90","","93.782","0.001","90","","1568.51","0.05","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(4Z)-4-[1-(2-Aminoanilino)ethylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one","","- C18 H18 N4 O -","- C18 H18 N4 O -","- C72 H72 N16 O4 -","4","1","SJ4087","Samba, Mohamed; Djerrari, Bahia; Minnih, Mohamed Said; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.","(4Z)-4-[1-(2-Aminoanilino)ethylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one","IUCrData","2017","2","2","x170256","","10.1107/S2414314617002565","","","1.54178","CuKα","","0.0453","0.0379","","","0.0908","0.096","","","","","","1.039","","","","has coordinates,has Fobs","193945","2020-10-21","18:00:00","" "1545484","16.2421","0.001","16.2421","0.001","8.9182","0.0006","90","","90","","120","","2037.5","0.2","173","","173","","","","","","","","","3","P 63","P 6c","173","Patchouli alcohol","4α,8aβ,9,9-Tetramethyl-3,4,4aβ,5,6β,7,8,8a-octahydro-1,6-\ methanonaphthalen-1β(2H)-ol","","- C15 H26 O -","- C15 H26 O -","- C90 H156 O6 -","6","1","SU4069","Inoue, Yutaka","Patchouli alcohol: 4α,8aβ,9,9-tetramethyl-3,4,4aβ,5,6β,7,8,8a-octahydro-1,6-methanonaphthalen-1β(2H)-ol","IUCrData","2017","2","2","x170189","","10.1107/S2414314617001894","","","0.71075","MoKα","","0.1106","0.0684","","","0.122","0.1362","","","","","","1.031","","","","has coordinates,has Fobs","193946","2020-10-21","18:00:00","" "1545485","10.525","0.0009","13.4368","0.0009","20.112","0.002","71.141","0.008","89.472","0.009","76.46","0.006","2610","0.4","295","2","295","2","","","","","","","","6","P -1","-P 1","2","","3-Methyl-4,5,6,7,8,9-hexahydrocycloocteno-1,2,3-selenadiazolium iodide‒trichloromethane (4/1)","","- C9.25 H15.25 Cl0.75 I N2 Se -","- C9.25 H15.25 Cl0.75 I N2 Se -","- C74 H122 Cl6 I8 N16 Se8 -","8","4","","Schollmeyer, Dieter; Detert, Heiner","3-Methyl-4,5,6,7,8,9-hexahydrocycloocteno-1,2,3-selenadiazolium iodide‒trichloromethane (4/1)","IUCrData","2017","2","2","x170167","","10.1107/S2414314617001675","","","1.54178","CuKα","","0.1009","0.0667","","","0.1748","0.1967","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","217633","2020-10-21","18:00:00","" "1545486","7.7193","0.0003","8.6977","0.0003","9.5907","0.0004","90.457","0.002","95.07","0.002","90.627","0.002","641.34","0.04","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","3-Hydroxy-3-(2-oxo-2,3-dihydro-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one","","- C16 H12 N2 O3 -","- C16 H12 N2 O3 -","- C32 H24 N4 O6 -","2","1","SJ4085","Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Adam, Mohamed Shaker S.; Hawaiz, Farouq E.","3-Hydroxy-3-(2-oxo-2,3-dihydro-1H-indol-3-yl)-2,3-dihydro-1H-indol-2-one","IUCrData","2017","2","2","x170139","","10.1107/S2414314617001390","","","1.54178","CuKα","","0.0469","0.0394","","","0.0949","0.1011","","","","","","1.057","","","","has coordinates,has Fobs","193948","2020-10-21","18:00:00","" "1545487","9.44","0.006","14.6051","0.0015","12.321","0.002","90","","105.68","0.03","90","","1635.5","1.1","293","2","293","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","2-(5-Methylbenzofuran-3-yl)-N-phenethylacetamide","2-(5-Methyl-1-benzofuran-3-yl)-N-(2-phenylethyl)acetamide","","- C19 H19 N O2 -","- C19 H19 N O2 -","- C76 H76 N4 O8 -","4","1","SJ4086","Ramprasad, N.; Gowda, K. V. Arjuna; Gowda, Ramakrishna; Basanagouda, Mahantesha; Kantharaj, K. S.; Gowda, G. V. Jagadeesha","2-(5-Methyl-1-benzofuran-3-yl)-N-(2-phenylethyl)acetamide","IUCrData","2017","2","2","x170200","","10.1107/S2414314617002000","","","1.5418","CuKα","","0.1166","0.0625","","","0.1393","0.1685","","","","","","1.043","","","","has coordinates,has Fobs","193949","2020-10-21","18:00:00","" "1545488","14.3727","0.0009","4.8669","0.0004","22.3233","0.0013","90","","118.859","0.009","90","","1367.6","0.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(E)-2-{[(5-Chloro-2-methoxyphenyl)imino]methyl}-4-nitrophenol","","- C14 H11 Cl N2 O4 -","- C14 H11 Cl N2 O4 -","- C56 H44 Cl4 N8 O16 -","4","1","","Öv Bodur, Gönül Sevde; Yavuz, Metin; Dege, Necmi; Bülbül, Hakan; Ağar, Erbil","(E)-2-{[(5-Chloro-2-methoxyphenyl)imino]methyl}-4-nitrophenol","IUCrData","2017","2","2","x170177","","10.1107/S2414314617001778","","","0.71073","MoKα","","0.0902","0.0417","","","0.0903","0.1062","","","","","","0.942","","","","has coordinates,has Fobs","193950","2020-10-21","18:00:00","" "1545489","9.5435","0.0002","9.5435","0.0002","15.9424","0.0004","90","","90","","90","","1452.01","0.06","120","2","120","2","","","","","","","","3","P 43","P 4cw","78","","1,3,5-Trichloro-2,4,6-tris(dichloromethyl)benzene","","- C9 H3 Cl9 -","- C9 H3 Cl9 -","- C36 H12 Cl36 -","4","1","","Tober, Natalie; Schollmeyer, Dieter; Detert, Heiner","1,3,5-Trichloro-2,4,6-tris(dichloromethyl)benzene","IUCrData","2017","2","2","x170227","","10.1107/S2414314617002279","","","0.71073","MoKα","","0.0575","0.0553","","","0.133","0.1349","","","","","","1.105","","","","has coordinates,has disorder,has Fobs","193951","2020-10-21","18:00:00","" "1545490","7.9322","0.0002","15.2415","0.0004","13.6694","0.0004","90","","106.316","0.001","90","","1586.06","0.07","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione","","- C15 H17 N5 S -","- C15 H17 N5 S -","- C60 H68 N20 S4 -","4","1","TK4029","Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Marzouk, Adel A.; Hawaiz, Farouq E.; Abdel-Rahman, Hamdy M.","3-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione","IUCrData","2017","2","2","x170153","","10.1107/S2414314617001535","","","1.54178","CuKα","","0.0359","0.0331","","","0.0886","0.0913","","","","","","1.051","","","","has coordinates,has Fobs","193952","2020-10-21","18:00:00","" "1545491","7.0734","0.0008","10.4076","0.0012","6.7019","0.0012","90","","116.683","0.004","90","","440.83","0.11","296","","296","","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","Dichlorido(o-phenylenediamine)palladium(II)","","- C6 H8 Cl2 N2 Pd -","- C6 H8 Cl2 N2 Pd -","- C12 H16 Cl4 N4 Pd2 -","2","0.5","WM4038","Konno, Yosuke; Matsushita, Nobuyuki","Dichlorido(o-phenylenediamine)palladium(II)","IUCrData","2017","2","2","x170144","","10.1107/S2414314617001444","","","0.71075","MoKα","","0.022","0.0197","","","0.0514","0.0526","","","","","","1.092","","","","has coordinates,has Fobs","193953","2020-10-21","18:00:00","" "1545492","41.014","0.011","5.7338","0.0015","11.88","0.003","90","","94.442","0.008","90","","2785.4","1.3","176","2","176","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2,5-Bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]-1,3,4-thiadiazole","","- C18 H8 F26 N2 S3 -","- C18 H8 F26 N2 S3 -","- C72 H32 F104 N8 S12 -","4","0.5","HB4113","Partl, Gabriel; Laus, Gerhard; Wurst, Klaus; Kopacka, Holger; Müller, Thomas; Huppertz, Hubert; Schottenberger, Herwig","2,5-Bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfanyl]-1,3,4-thiadiazole","IUCrData","2017","2","2","x170110","","10.1107/S2414314617001109","","","0.71073","MoKα","","0.0412","0.0366","","","0.0959","0.099","","","","","","1.097","","","","has coordinates,has disorder,has Fobs","193954","2020-10-21","18:00:00","" "1545493","7.205","0.0002","19.8831","0.0006","9.7676","0.0003","90","","105.691","0.001","90","","1347.14","0.07","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3,5-Diamino-4H-1,2,4-triazol-1-ium 4-nitrobenzoate dihydrate","","- C9 H14 N6 O6 -","- C9 H14 N6 O6 -","- C36 H56 N24 O24 -","4","1","TK4030","Lahmidi, Sanae; Essassi, El Mokhtar; Benchidmi, Mohammed; Saadi, Mohamed; El Ammari, Lahcen","3,5-Diamino-4H-1,2,4-triazol-1-ium 4-nitrobenzoate dihydrate","IUCrData","2017","2","2","x170159","","10.1107/S2414314617001596","","","0.71073","MoKα","","0.0553","0.043","","","0.1205","0.1334","","","","","","1.045","","","","has coordinates,has Fobs","193955","2020-10-21","18:00:00","" "1545494","5.454","0.0003","8.8013","0.0005","30.2297","0.0018","90","","92.835","0.001","90","","1449.32","0.14","295","2","295","2","","","","","","","","5","P 1 21 1","P 2yb","4","","L-Glutaminium 4-methylbenzenesulfonate","","- C12 H17 N O7 S -","- C12 H17 N O7 S -","- C48 H68 N4 O28 S4 -","4","2","BT4036","Thayanithi, V.; Kumar, P. Praveen; Gunasekaran, B.","L-Glutaminium 4-methylbenzenesulfonate","IUCrData","2017","2","2","x170162","","10.1107/S2414314617001626","","","0.71073","MoKα","","0.0433","0.0357","","","0.0869","0.0915","","","","","","1.032","","","","has coordinates,has Fobs","193956","2020-10-21","18:00:00","" "1545495","7.3148","0.0006","8.403","0.0006","27.67","0.002","90","","90","","90","","1700.8","0.2","150","2","150","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","4-Methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one","","- C9 H9 N O S -","- C9 H9 N O S -","- C72 H72 N8 O8 S8 -","8","1","HB4112","Ellouz, Mohamed; Sebbar, Nada Kheira; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T.","4-Methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one","IUCrData","2017","2","2","x170097","","10.1107/S2414314617000979","","","1.54178","CuKα","","0.0298","0.0292","","","0.0755","0.0761","","","","","","1.042","","","","has coordinates,has Fobs","193957","2020-10-21","18:00:00","" "1545496","10.1567","0.0005","8.5396","0.0004","21.8019","0.001","90","","99.329","0.002","90","","1865.96","0.15","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(Z)-2-(4-Methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione","","- C23 H19 N O3 -","- C23 H19 N O3 -","- C92 H76 N4 O12 -","4","1","FF4012","Ravi, A. J.; Vinduvahini, M.; Vinayaka, A. C.; Sadashiva, M. P.; Devarajegowda, H. C.","(Z)-2-(4-Methoxyanilino)-1,4-diphenylbut-2-ene-1,4-dione","IUCrData","2017","2","2","x170043","","10.1107/S2414314617000438","","","1.54178","CuKα","","0.0529","0.0502","","","0.147","0.1506","","","","","","1.061","","","","has coordinates,has Fobs","193958","2020-10-21","18:00:00","" "1545497","7.5446","0.0001","7.5446","0.0001","27.6498","0.0005","90","","90","","90","","1573.85","0.04","293","2","293","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","Piperazine-1,4-diium bis(3-carboxy-2,3-dihydroxypropanoate)","","- C6 H11 N O6 -","- C6 H11 N O6 -","- C48 H88 N8 O48 -","8","1","BT4039","Asserar, Fatima; Guenoun, Farhate; Sekkat, Chakib; Labrim, Hicham; Marah, Hamid; Zouihri, Hafid; Yamni, Khalid","Piperazine-1,4-diium bis(3-carboxy-2,3-dihydroxypropanoate)","IUCrData","2017","2","2","x170249","","10.1107/S2414314617002498","","","0.71073","MoKα","","0.0584","0.0405","","","0.1077","0.1171","","","","","","1.115","","","","has coordinates,has Fobs","193959","2020-10-21","18:00:00","" "1545498","18.0993","0.0012","14.2646","0.0009","9.599","0.0006","90","","105.345","0.001","90","","2389.9","0.3","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,1'-{(1E,1'E)-[Octane-1,8-diylbis(azanylylidene)]bis(methanylylidene)}bis(naphthalen-2-ol) in the zwitterion form","","- C30 H32 N2 O2 -","- C30 H32 N2 O2 -","- C120 H128 N8 O8 -","4","0.5","","Bendia, Sabrina; Ouari, Kamel; Karmazin, Lydia","1,1'-{(1E,1'E)-[Octane-1,8-diylbis(azanylylidene)]bis(methanylylidene)}bis(naphthalen-2-ol) in the zwitterionic form","IUCrData","2017","2","2","x170169","","10.1107/S2414314617001699","","","0.71073","MoKα","","0.0749","0.0525","","","0.1311","0.1464","","","","","","1.126","","","","has coordinates,has Fobs","193960","2020-10-21","18:00:00","" "1545499","8.338","0.0017","10.435","0.002","10.885","0.002","102.95","0.03","97.94","0.03","97.51","0.03","901.2","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","Ethyl 3-[3-amino-4-methylamino-N-(pyridin-2-yl)benzamido]propanoate","","- C18 H22 N4 O3 -","- C18 H22 N4 O3 -","- C36 H44 N8 O6 -","2","1","XU4015","Wen, Gao-Ju; Wang, Ming-Xin; Gu, Lian-Shuai","Ethyl 3-[3-amino-4-methylamino-N-(pyridin-2-yl)benzamido]propanoate","IUCrData","2017","2","2","x161941","","10.1107/S2414314616019416","","","0.71073","MoKα","","0.1126","0.0627","","","0.1603","0.192","","","","","","1.014","","","","has coordinates,has Fobs","193961","2020-10-21","18:00:00","" "1545500","4.9309","0.0002","17.1173","0.0008","16.6517","0.0007","90","","91.189","0.003","90","","1405.16","0.11","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","5-{[5-(4-Chlorophenyl)-3-methyl-1H-pyrazol-1-yl]methyl}-1,3,4-oxadiazole-2(3H)-thione","","- C13 H11 Cl N4 O S -","- C13 H11 Cl N4 O S -","- C52 H44 Cl4 N16 O4 S4 -","4","1","SU4127","Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Marzouk, Adel A.; Hawaiz, Farouq E.; Abdel-Rahman, Hamdy M.","5-{[5-(4-Chlorophenyl)-3-methyl-1H-pyrazol-1-yl]methyl}-1,3,4-oxadiazole-2(3H)-thione","IUCrData","2017","2","2","x170176","","10.1107/S2414314617001766","","","1.54178","CuKα","","0.1009","0.0681","","","0.1742","0.195","","","","","","1.054","","","","has coordinates,has disorder,has Fobs","193964","2020-10-21","18:00:00","" "1545501","13.373","0.003","13.996","0.003","17.219","0.004","90","","90","","90","","3222.9","1.2","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","1-[(1R,2S,4R,7S)-3,3-Dichloro-4,11,11-trimethyl­tricyclo[5.4.0.0^2,4^]undecan-7-yl]ethanone","","- C16 H24 Cl2 O -","- C16 H24 Cl2 O -","- C128 H192 Cl16 O8 -","8","2","RZ4010","Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Ait Elhad, Mustapha; Oukhrib, Abdelouahd; Berraho, Moha","1-[(1R,2S,4R,7S)-3,3-Dichloro-4,11,11-trimethyltricyclo[5.4.0.0^2,4^]undecan-7-yl]ethanone","IUCrData","2017","2","2","x170198","","10.1107/S2414314617001985","","","0.71073","MoKα","","0.0361","0.0321","","","0.0808","0.0842","","","","","","1.039","","","","has coordinates,has Fobs","193965","2020-10-21","18:00:00","" "1545502","8.1732","0.0005","10.5828","0.0007","12.1781","0.0008","113.699","0.001","94.617","0.001","99.203","0.001","939.81","0.11","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","N-[(3-Bromo-1-phenylsulfonyl-1H-indol-2-yl)methyl]-4-fluoroaniline","","- C21 H16 Br F N2 O2 S -","- C21 H16 Br F N2 O2 S -","- C42 H32 Br2 F2 N4 O4 S2 -","2","1","SU4110","Yadav, C. Suresh; Viswanathan, Vijayan; Kannadasan, Sathananthan; Velmurugan, Devadasan","N-[(3-Bromo-1-phenylsulfonyl-1H-indol-2-yl)methyl]-4-fluoroaniline","IUCrData","2017","2","2","x170147","","10.1107/S241431461700147X","","","0.71073","MoKα","","0.0382","0.0316","","","0.0922","0.0958","","","","","","1.046","","","","has coordinates,has Fobs","193966","2020-10-21","18:00:00","" "1545503","5.93718","0.00011","16.9484","0.0003","10.8841","0.0002","90","","103.797","0.0019","90","","1063.62","0.03","293","2","293.15","","","","","","","","","6","P 1 21 1","P 2yb","4","","{(3S,5R)-5-(2,4-Difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]tetrahydrofuran-3-yl}methyl 4-methylbenzenesulfonate","","- C21 H21 F2 N3 O4 S -","- C21 H21 F2 N3 O4 S -","- C42 H42 F4 N6 O8 S2 -","2","1","SJ4084","Ma, Qing-Shuang; Wang, Xiao-Guang; Xu, Lei; Bin, Sun; Xia, Dao-Hong; Zheng, Geng-Xiu","{(3S,5R)-5-(2,4-Difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]tetrahydrofuran-3-yl}methyl 4-methylbenzenesulfonate","IUCrData","2017","2","2","x170242","","10.1107/S2414314617002425","","","1.54184","CuKα","","0.0375","0.0334","","","0.0824","0.0853","","","","","","1.05","","","","has coordinates,has Fobs","193967","2020-10-21","18:00:00","" "1545504","10.7224","0.0001","11.1042","0.0002","14.7761","0.0002","90","","96.078","0.001","90","","1749.41","0.04","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Tetrakis(μ-benzoato-κ^2^O:O')bis[(piperidine-κN)rhodium]","","- C38 H42 N2 O8 Rh2 -","- C38 H42 N2 O8 Rh2 -","- C76 H84 N4 O16 Rh4 -","2","0.5","","Selent, Detlef; Drexler, Hans-Joachim","Tetrakis(μ-benzoato-κ^2^O:O')bis[(piperidine-κN)rhodium]","IUCrData","2017","2","2","x170205","","10.1107/S241431461700205X","","","0.71073","MoKα","","0.0236","0.021","","","0.0528","0.0545","","","","","","1.053","","","","has coordinates,has Fobs","193968","2020-10-21","18:00:00","" "1545505","12.632","0.0006","9.3954","0.0004","12.3733","0.0006","90","","102.708","0.001","90","","1432.52","0.11","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-(3-Phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione","","- C17 H12 N4 O2 -","- C17 H12 N4 O2 -","- C68 H48 N16 O8 -","4","1","HB4111","Ghomsi Nathan, Joseph Tene; Hamou Ahabchane, Noureddine; Sebbar, Nada Kheira; Essassi, El Mokhtar; Mague, Joel T.","1-(3-Phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione","IUCrData","2017","2","2","x170073","","10.1107/S2414314617000736","","","0.71073","MoKα","","0.071","0.0519","","","0.1392","0.1529","","","","","","1.052","","","","has coordinates,has disorder,has Fobs","193969","2020-10-21","18:00:00","" "1545506","11.6326","0.0005","6.1866","0.0002","20.1712","0.0008","90","","98.023","0.002","90","","1437.44","0.1","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E)-1-[2-(3,4-Dimethylphenyl)diazen-2-ium-1-yl]naphthalen-2-olate","","- C18 H16 N2 O -","- C18 H16 N2 O -","- C72 H64 N8 O4 -","4","1","HB4118","Chetioui, Souheyla; Boutebdja, Mehdi; Boudraa, Mhamed; Touzani, Rachid; Merazig, Hocine","(E)-1-[2-(3,4-Dimethylphenyl)diazen-2-ium-1-yl]naphthalen-2-olate","IUCrData","2017","2","2","x170259","","10.1107/S2414314617002590","","","0.71073","MoKα","","0.0735","0.0442","","","0.1061","0.1206","","","","","","1.041","","","","has coordinates,has disorder,has Fobs","193970","2020-10-21","18:00:00","" "1545507","10.6311","0.0005","11.0403","0.0005","12.034","0.0006","97.594","0.002","92.173","0.002","99.423","0.001","1378.59","0.11","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","4-Iodo-N-(phenylsulfonyl)benzamide hemihydrate","","- C13 H11 I N O3.5 S -","- C13 H11 I N O3.5 S -","- C52 H44 I4 N4 O14 S4 -","4","2","HB4117","Suchetan, P. A.; Sudha, A. G.; Suresha, E.; Lokanath, N. K.; Naveen, S.; Warad, Ismail","4-Iodo-N-(phenylsulfonyl)benzamide hemihydrate","IUCrData","2017","2","2","x170149","","10.1107/S2414314617001493","","","1.54178","CuKα","","0.0421","0.0409","","","0.1123","0.114","","","","","","1.069","","","","has coordinates,has Fobs","214153","2020-10-21","18:00:00","" "1545508","10.2436","0.0008","4.7669","0.0004","14.1543","0.0011","90","","96.6007","0.0016","90","","686.58","0.1","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-Methylbenzo[d][2,1,3]selenadiazole","","- C7 H6 N2 Se -","- C7 H6 N2 Se -","- C28 H24 N8 Se4 -","4","1","RZ4011","Ouahine, Halima; Ait Ali, Mustapha; El Firdoussi, Larbi; Spannenberg, Anke","5-Methylbenzo[d][2,1,3]selenadiazole","IUCrData","2017","2","2","x170226","","10.1107/S2414314617002267","","","0.71073","MoKα","","0.0258","0.0235","","","0.0644","0.0664","","","","","","1.05","","","","has coordinates,has Fobs","193972","2020-10-21","18:00:00","" "1545523","15.4313","0.0007","5.6117","0.0002","22.8702","0.0012","90","","108.713","0.002","90","","1875.77","0.15","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","3-[({[bis(2-Cyanoethyl)carbamothioyl]disulfanyl}methanethioyl)(2-cyanoethyl)amino]propanenitrile","","- C14 H16 N6 S4 -","- C14 H16 N6 S4 -","- C56 H64 N24 S16 -","4","0.5","LH4017","Sonia, A. S.; Baskaran, R.; Selvanayagam, S.","Crystal structure of 3-[({[bis(2-cyanoethyl)carbamothioyl]disulfanyl}methanethioyl)(2-cyanoethyl) amino]propanenitrile","IUCrData","2017","2","3","","","10.1107/S2414314617003467","","","0.71073","MoKα","","0.0569","0.0369","","","0.0935","0.1089","","","","","","1.105","","","","has coordinates,has Fobs","194091","2020-10-21","18:00:00","" "1545554","5.874","0.0019","21.077","0.007","5.974","0.002","90","","110.372","0.013","90","","693.4","0.4","100","","100","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","VAZO-88","(E)-1,1'-(Diazene-1,2-diyl)bis(cyclohexane-1-carbonitrile)","","- C14 H20 N4 -","- C14 H20 N4 -","- C28 H40 N8 -","2","0.5","","Begum, Farzana; Twamley, Brendan; Baker, Robert J.","(E)-1,1'-(Diazene-1,2-diyl)bis(cyclohexane-1-carbonitrile)","IUCrData","2017","2","3","x170369","","10.1107/S2414314617003698","","","1.54184","CuKα","","0.061","0.0585","","","0.1571","0.1595","","","","","","1.061","","","","has coordinates,has Fobs","194186","2020-10-21","18:00:00","" "1545555","8.1107","0.0004","8.2615","0.0004","11.2048","0.0005","86.791","0.002","70.625","0.002","85.783","0.002","705.96","0.06","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","3,5-Dichloro-N-(2,4-dichlorophenyl)benzenesulfonamide","","- C12 H7 Cl4 N O2 S -","- C12 H7 Cl4 N O2 S -","- C24 H14 Cl8 N2 O4 S2 -","2","1","SJ4094","Shakuntala, K.; Lokanath, N. K.; Naveen, S.; Suchetan, P. A.","3,5-Dichloro-N-(2,4-dichlorophenyl)benzenesulfonamide","IUCrData","2017","2","3","x170372","","10.1107/S2414314617003728","","","1.54178","CuKα","","0.0655","0.0633","","","0.1818","0.1902","","","","","","1.075","","","","has coordinates,has Fobs","194187","2020-10-21","18:00:00","" "1545556","10.857","0.0005","9.0549","0.0004","14.955","0.0007","90","","91.006","0.004","90","","1469.99","0.12","173","2","173","0.14","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-(7-Isopropyl-2,5-dimethyl-8-nitronaphthalen-1-yl)ethanone","","- C17 H19 N O3 -","- C17 H19 N O3 -","- C68 H76 N4 O12 -","4","1","","Ait Elhad, Mustapha; Benharref, Ahmed; Taourirte, Moha; Daran, Jean-Claude; Oukhrib, Abdelouahd; Berraho, Moha","1-(7-Isopropyl-2,5-dimethyl-8-nitronaphthalen-1-yl)ethanone","IUCrData","2017","2","3","x170368","","10.1107/S2414314617003686","","","0.71073","MoKα","","0.045","0.0374","","","0.0981","0.1033","","","","","","1.045","","","","has coordinates,has Fobs","194188","2020-10-21","18:00:00","" "1545557","6.1673","0.0003","13.0059","0.0007","17.6433","0.0009","90","","90","","90","","1415.19","0.13","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","3,5-Dichloro-N-(4-methylphenyl)benzenesulfonamide","","- C13 H11 Cl2 N O2 S -","- C13 H11 Cl2 N O2 S -","- C52 H44 Cl8 N4 O8 S4 -","4","1","","Shakuntala, K.; Naveen, S.; Lokanath, N. K.; Suchetan, P. A.","3,5-Dichloro-N-(4-methylphenyl)benzenesulfonamide","IUCrData","2017","2","3","x170375","","10.1107/S2414314617003753","","","1.54178","CuKα","","0.0526","0.0515","","","0.1367","0.1379","","","","","","0.992","","","","has coordinates,has Fobs","194189","2020-10-21","18:00:00","" "1545558","7.9086","0.0016","6.7115","0.001","22.64","0.003","90","","96.744","0.016","90","","1193.4","0.3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","6-Chloro-3-(2,2-dibromoacetyl)-2H-chromen-2-one","","- C11 H5 Br2 Cl O3 -","- C11 H5 Br2 Cl O3 -","- C44 H20 Br8 Cl4 O12 -","4","1","HB4128","Yarbagi, K. M.; Chennuru, R.; Paul, D.; Venkateswara Rao, B.; Mahapatra, S.","6-Chloro-3-(2,2-dibromoacetyl)-2H-chromen-2-one","IUCrData","2017","2","3","x170356","","10.1107/S241431461700356X","","","0.71073","MoKα","","0.0958","0.0352","","","0.0674","0.0744","","","","","","0.821","","","","has coordinates,has Fobs","194190","2020-10-21","18:00:00","" "1545559","7.1044","0.001","10.5317","0.0015","12.2598","0.0017","108.078","0.004","93.481","0.005","101.484","0.004","847.1","0.2","200","2","200","","","","","","","","","5","P -1","-P 1","2","","5,6-Dibromo-1H-indole-2,3-dione","","- C8 H3 Br2 N O2 -","- C8 H3 Br2 N O2 -","- C32 H12 Br8 N4 O8 -","4","2","","Golen, James A.; Manke, David R.","5,6-Dibromo-1H-indole-2,3-dione","IUCrData","2017","2","3","x170355","","10.1107/S2414314617003558","","","0.71073","MoKα","","0.0266","0.0197","","","0.0443","0.047","","","","","","1.043","","","","has coordinates,has Fobs","194191","2020-10-21","18:00:00","" "1545560","4.7931","0.0007","10.4177","0.0015","33.685","0.005","90","","90","","90","","1682","0.4","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","4-Chloro-5-(morpholin-4-yl)-2-[(5-phenyl-1,3,4-oxadiazole-2-yl)methyl]pyridazin-3(2H)-one","","- C17 H16 Cl N5 O3 -","- C17 H16 Cl N5 O3 -","- C68 H64 Cl4 N20 O12 -","4","1","","Sun, Yanwen; Wu, Haolei; Wei, Changheng; Gao, Mei; Shen, Zeyi; Li, Hongsen","4-Chloro-5-(morpholin-4-yl)-2-[(5-phenyl-1,3,4-oxadiazole-2-yl)methyl]pyridazin-3(2H)-one","IUCrData","2017","2","3","x170370","","10.1107/S2414314617003704","","","0.71073","MoKα","","0.0455","0.0409","","","0.0934","0.0962","","","","","","1.073","","","","has coordinates,has Fobs","194192","2020-10-21","18:00:00","" "1545565","4.07206","0.00011","11.9589","0.0003","27.5626","0.0007","90","","90.306","0.002","90","","1342.21","0.06","291","2","291.15","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","3-Benzoyl-7-methoxy-2H-chromen-2-one","","- C17 H12 O4 -","- C17 H12 O4 -","- C68 H48 O16 -","4","1","HB4121","Li, Weijie; Xiao, Yongmei; Yuan, Jinwei; Yang, Liangru; Mao, Pu","3-Benzoyl-7-methoxy-2H-chromen-2-one","IUCrData","2017","2","3","x170373","","10.1107/S241431461700373X","","","1.54184","CuKα","","0.0515","0.0436","","","0.1126","0.1221","","","","","","1.072","","","","has coordinates,has Fobs","194257","2020-10-21","18:00:00","" "1545566","6.646","0.0007","7.0733","0.0008","17.4356","0.0019","90","","90","","90","","819.63","0.15","173","2","173","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","Potassium tetracyanidoaurate(III) monohydrate","","- C4 H2 Au K N4 O -","- C4 H2 Au K N4 O -","- C16 H8 Au4 K4 N16 O4 -","4","1","WM4042","Matsushita, Nobuyuki; Noguchi, Wataru; Tanaka, Rikako","Potassium tetracyanidoaurate(III) monohydrate: a redetermination","IUCrData","2017","2","3","","","10.1107/S2414314617003820","","","0.71075","MoKα","","0.018","0.0151","","","0.0317","0.0335","","","","","","1.027","","","","has coordinates,has Fobs","194258","2020-10-21","18:00:00","" "1545567","7.8114","0.001","3.8832","0.0004","24.362","0.003","90","","99.055","0.005","90","","729.77","0.15","200","2","200","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","7-Methyl-1H-indole-2,3-dione","","- C9 H7 N O2 -","- C9 H7 N O2 -","- C36 H28 N4 O8 -","4","1","SJ4097","Lyncee, Myrria-Tahisha A.; Desikan, Vasumathi; Golen, James A.; Manke, David R.","7-Methyl-1H-indole-2,3-dione","IUCrData","2017","2","3","x170378","","10.1107/S2414314617003789","","","0.71073","MoKα","","0.0452","0.0362","","","0.0841","0.0892","","","","","","1.085","","","","has coordinates,has Fobs","194259","2020-10-21","18:00:00","" "1545585","7.5629","0.0019","8.205","0.002","20.587","0.005","90","","91.147","0.005","90","","1277.2","0.5","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Methyl 4-methyl-2-oxo-3,4-dihydrodibenzo[b,d]furan-4a(2H)-carboxylate","","- C15 H14 O4 -","- C15 H14 O4 -","- C60 H56 O16 -","4","1","PK4014","Jiang, Yidong; Wang, Yifeng","Methyl 4-methyl-2-oxo-3,4-dihydrodibenzo[b,d]furan-4a(2H)-carboxylate","IUCrData","2017","2","3","x170395","","10.1107/S2414314617003959","","","0.71073","MoKα","","0.0534","0.0434","","","0.1089","0.1158","","","","","","1.036","","","","has coordinates,has Fobs","194324","2020-10-21","18:00:00","" "1545586","22.8029","0.0015","9.9908","0.0007","9.3304","0.0006","90","","90.247","0.002","90","","2125.6","0.2","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4,6-Di-tert-butyl-2-{(E)-[4-(dimethylamino)phenylimino]methyl}phenol","","- C23 H32 N2 O -","- C23 H32 N2 O -","- C92 H128 N8 O4 -","4","1","VM4021","Rani, C. Vidya; Mitu, L.; Chakkaravarthi, G.; Rajagopal, G.","4,6-Di-tert-butyl-2-{(E)-[4-(dimethylamino)phenylimino]methyl}phenol","IUCrData","2017","2","3","x170396","","10.1107/S2414314617003960","","","0.71073","MoKα","","0.1077","0.0696","","","0.1808","0.2145","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","194325","2020-10-21","18:00:00","" "1545587","9.8504","0.0004","8.5234","0.0004","10.312","0.0004","90","","109.673","0.001","90","","815.25","0.06","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-[2,2,4,4-Tetramethyl-3-(pyridin-2-yl)-1,3,2,4-diazadisiletidin-1-yl]pyridine","","- C14 H20 N4 Si2 -","- C14 H20 N4 Si2 -","- C28 H40 N8 Si4 -","2","0.5","SJ4098","Li, Rui; Duan, Xin-E; Cao, Wei; Wei, Xue-Hong","A pyridyl-substituted cyclodisilazane [(Apy)~2~(μ-SiMe)~2~] (ApyH~2~ = 2-aminopyridine)","IUCrData","2017","2","3","x170400","","10.1107/S241431461700400X","","","0.71073","MoKα","","0.035","0.0321","","","0.0867","0.0893","","","","","","0.99","","","","has coordinates,has Fobs","194326","2020-10-21","18:00:00","" "1545620","7.1675","0.0004","8.8143","0.0006","10.6613","0.0007","91.968","0.004","96.362","0.003","94.745","0.003","666.46","0.07","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","2-Amino-3-methylpyridinium 2-carboxybenzoate","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C28 H28 N4 O8 -","2","1","BT4045","Sivakumar, P.; Anzline, C.; Sudhahar, S.; Israel, S.; Chakkaravarthi, G.","2-Amino-3-methylpyridinium hydrogen phthalate","IUCrData","2017","2","3","x170422","","10.1107/S2414314617004229","","","0.71073","MoKα","","0.1254","0.0594","","","0.142","0.1891","","","","","","1.021","","","","has coordinates,has Fobs","194414","2020-10-21","18:00:00","" "1545621","7.3834","0.0002","11.7331","0.0003","16.9144","0.0004","90","","101.731","0.001","90","","1434.69","0.06","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-{[3-(Thiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione","","- C16 H12 N2 O3 S -","- C16 H12 N2 O3 S -","- C64 H48 N8 O12 S4 -","4","1","SU4133","Rayni, Ibtissam; El Bakri, Youness; Sebhaoui, Jihad; El Bourakadi, Khadija; Essassi, El Mokhtar; Mague, Joel T.","1-{[3-(Thiophen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione","IUCrData","2017","2","3","x170315","","10.1107/S2414314617003157","","","1.54178","CuKα","","0.0634","0.0567","","","0.1596","0.1662","","","","","","1.055","","","","has coordinates,has Fobs","194415","2020-10-21","18:00:00","" "1545622","6.5995","0.0003","13.4865","0.0004","18.2435","0.0007","90","","90","","90","","1623.75","0.11","296","2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(1S,3R,8R)-2,2-Dichloro-3,7,7,10-tetramethyl-11-methylenetricyclo[6.4.0.0^1,3^]dodec-9-ene","","- C17 H24 Cl2 -","- C17 H24 Cl2 -","- C68 H96 Cl8 -","4","1","","Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Mazoir, Noureddine; Berraho, Moha","(1S,3R,8R)-2,2-Dichloro-3,7,7,10-tetramethyl-11-methylenetricyclo[6.4.0.0^1,3^]dodec-9-ene","IUCrData","2017","2","3","x170421","","10.1107/S2414314617004217","","","0.71073","MoKα","","0.074","0.0435","","","0.0891","0.1017","","","","","","1.019","","","","has coordinates,has Fobs","194416","2020-10-21","18:00:00","" "1545623","9.4083","0.0003","9.514","0.0003","12.7168","0.0004","86.863","0.001","79.175","0.001","71.222","0.001","1058.5","0.06","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","7-Acetyl-8-(4-chlorophenyl)-3-ethylsulfanyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile","","- C22 H23 Cl N2 O2 S -","- C22 H23 Cl N2 O2 S -","- C44 H46 Cl2 N4 O4 S2 -","2","1","SJ4096","Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R.","7-Acetyl-8-(4-chlorophenyl)-3-ethylsulfanyl-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile","IUCrData","2017","2","3","x170390","","10.1107/S241431461700390X","","","1.54178","CuKα","","0.0384","0.0354","","","0.0928","0.0957","","","","","","1.033","","","","has coordinates,has Fobs","194417","2020-10-21","18:00:00","" "1545647","12.6867","0.0006","21.7492","0.001","8.1393","0.0004","90","","90.772","0.001","90","","2245.64","0.18","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ethyl 2-(6-nitro-1H-indazol-1-yl)acetate","","- C11 H11 N3 O4 -","- C11 H11 N3 O4 -","- C88 H88 N24 O32 -","8","2","HB4127","Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.","Ethyl 2-(6-nitro-1H-indazol-1-yl)acetate","IUCrData","2017","2","3","x170432","","10.1107/S2414314617004321","","","0.71073","MoKα","","0.0581","0.0505","","","0.1376","0.1419","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","194511","2020-10-21","18:00:00","" "1545648","17.57","0.003","6.3994","0.001","8.869","0.0015","90","","95.641","0.008","90","","992.4","0.3","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3,4-Dihydro-2H-benzo[4,5]imidazo[2,1-b][1,3]thiazin-3-ol","","- C10 H10 N2 O S -","- C10 H10 N2 O S -","- C40 H40 N8 O4 S4 -","4","1","","El Ouassif, Latifa; El Ghoul, Mostafa; Achour, Redouane; Saadi, Mohamed; El Ammari, Lahcen","3,4-Dihydro-2H-benzo[4,5]imidazo[2,1-b][1,3]thiazin-3-ol","IUCrData","2017","2","3","x170429","","10.1107/S2414314617004291","","","0.71073","MoKα","","0.0519","0.0437","","","0.1189","0.1262","","","","","","1.083","","","","has coordinates,has Fobs","194512","2020-10-21","18:00:00","" "1545649","7.8931","0.0008","9.9295","0.001","10.2411","0.0011","101.751","0.001","105.968","0.002","109.482","0.001","687.77","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","(3S)-3,8-Dibromo-4-phenyl-2,3-dihydro-1H-1,5-benzodiazapin-2-one","","- C15 H10 Br2 N2 O -","- C15 H10 Br2 N2 O -","- C30 H20 Br4 N4 O2 -","2","1","BH4023","Essaghouani, Abdelhanine; Boulhaoua, Mohammed; Lahmidi, Sanae; Mohamed Abdelahi, Mohamed Mokhtar; Essassi, El Mokhtar; Mague, Joel T.","(3S)-3,8-Dibromo-4-phenyl-2,3-dihydro-1H-1,5-benzodiazapin-2-one","IUCrData","2017","2","3","x170389","","10.1107/S2414314617003893","","","0.71073","MoKα","","0.0326","0.0282","","","0.0716","0.0731","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","194513","2020-10-21","18:00:00","" "1545650","7.412","0.002","10.963","0.004","11.07","0.004","105.124","0.018","95.633","0.018","104.398","0.017","828.2","0.5","298","2","298","2","","","","","","","","5","P -1","-P 1","2","PM_I_2C","cis-[3-(2-Chloro-6-methylquinolin-3-yl)oxiran-2-yl](p-tolyl)methanone","","- C20 H16 Cl N O2 -","- C20 H16 Cl N O2 -","- C40 H32 Cl2 N2 O4 -","2","1","HB4122","Preveena, Narasimhamurthy; Hosamani, Amar A.; Praveen, Managutti; Nagendrappa, Gopalpur; Guru Row, Tayur N.","cis-[3-(2-Chloro-6-methylquinolin-3-yl)oxiran-2-yl](p-tolyl)methanone","IUCrData","2017","2","3","x170434","","10.1107/S2414314617004345","","","0.71073","MoKα","","0.0511","0.0422","","","0.1191","0.1244","","","","","","1.126","","","","has coordinates,has Fobs","194514","2020-10-21","18:00:00","" "1545651","7.704","0.0018","9.325","0.002","25.54","0.006","90","","90","","90","","1834.8","0.7","296","","296.15","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","tert-Butyl (2S,3R,4R)-7'-bromo-4-methyl-2',5-dioxo-4,5-dihydro-3H-spiro[furan-2,3'-indoline]-3-carboxylate","","- C17 H18 Br N O5 -","- C17 H18 Br N O5 -","- C68 H72 Br4 N4 O20 -","4","1","XU4024","Meng, Chen-Hong; Xia, Ai-Bao","tert-Butyl (2S,3R,4R)-7'-bromo-4-methyl-2',5-dioxo-4,5-dihydro-3H-spiro[furan-2,3'-indoline]-3-carboxylate","IUCrData","2017","2","3","x170412","","10.1107/S2414314617004126","","","0.71073","MoKα","","0.1034","0.0417","","","0.0805","0.0982","","","","","","0.997","","","","has coordinates,has Fobs","194515","2020-10-21","18:00:00","" "1545652","7.4526","0.0017","7.9888","0.0019","10.692","0.002","85.916","0.01","80.181","0.01","65.237","0.01","569.6","0.2","200","2","200","","","","","","","","","6","P -1","-P 1","2","","Poly[diaqua(μ~3~-2,3-dioxoindoline-5-sulfonato)sodium]","","- C8 H8 N Na O7 S -","- C8 H8 N Na O7 S -","- C16 H16 N2 Na2 O14 S2 -","2","1","WM4043","Mills-Robles, Heather A.; Desikan, Vasumathi; Golen, James A.; Manke, David R.","Poly[diaqua(μ~3~-2,3-dioxoindoline-5-sulfonato)sodium]","IUCrData","2017","2","3","x170440","","10.1107/S2414314617004400","","","0.71073","MoKα","","0.0465","0.0339","","","0.0774","0.0825","","","","","","1.061","","","","has coordinates,has Fobs","194516","2020-10-21","18:00:00","" "1545756","15.561","0.004","5.9415","0.0016","12.471","0.003","90","","92.799","0.003","90","","1151.6","0.5","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-(3-Methylphenyl)-1,2-benzoselenazol-3(2H)-one","","- C14 H11 N O Se -","- C14 H11 N O Se -","- C56 H44 N4 O4 Se4 -","4","1","SU4145","Wang, Liyun; Xu, Ying; Guo, Zhiqiang; Wei, Xuehong","2-(3-Methylphenyl)-1,2-benzoselenazol-3(2H)-one","IUCrData","2017","2","4","x170532","","10.1107/S2414314617005326","","","0.71073","MoKα","","0.0331","0.0267","","","0.0694","0.0726","","","","","","1.049","","","","has coordinates","195540","2020-10-21","18:00:00","" "1546550","9.0845","0.001","5.3436","0.0005","15.3509","0.0015","90","","95.567","0.004","90","","741.68","0.13","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,4-Bis(4-bromobutoxy)benzene","","- C14 H20 Br2 O2 -","- C14 H20 Br2 O2 -","- C28 H40 Br4 O4 -","2","0.5","HB4156","Maragatham, Gunasekaran; Selvarani, Sivasamy; Rajakumar, Perumal; Lakshmi, Srinivasakannan","1,4-Bis(4-bromobutoxy)benzene","IUCrData","2017","2","7","x171004","","10.1107/S2414314617010045","","","0.71073","MoKα","","0.0324","0.0237","","","0.0489","0.0517","","","","","","1.056","","","","has coordinates,has Fobs","198836","2020-10-21","18:00:00","" "1546551","7.4927","0.0006","15.2501","0.0019","8.5522","0.0009","90","","94.923","0.009","90","","973.61","0.18","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Methyl 2-cyano-2-(1,3-dithian-2-ylidene)acetate","","- C8 H9 N O2 S2 -","- C8 H9 N O2 S2 -","- C32 H36 N4 O8 S8 -","4","1","SU5381","Hamdouni, Noudjoud; Boudjada, Ali; Meinnel, Jean; Fiala, Abdelali; Brahim Ladouani, Hayet; Lemallem, Salah Eddine","Methyl 2-cyano-2-(1,3-dithian-2-ylidene)acetate","IUCrData","2017","2","7","x171018","","10.1107/S2414314617010185","","","0.7107","MoKα","","0.114","0.0583","","","0.1271","0.1545","","","","","","0.996","","","","has coordinates,has Fobs","198837","2020-10-21","18:00:00","" "1546552","9.1211","0.0006","14.6521","0.0009","14.2448","0.0009","90","","104.037","0.001","90","","1846.9","0.2","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3-[2-(5-Oxo-4,4-diphenyl-2-sulfanylideneimidazolidin-1-yl)ethyl]-1,3-oxazolidin-2-one","","- C20 H19 N3 O3 S -","- C20 H19 N3 O3 S -","- C80 H76 N12 O12 S4 -","4","1","ZQ4023","Ramli, Youssef; Guerrab, Walid; Moussaif, Ahmed; Taoufik, Jamal; Essassi, El Mokhtar; Mague, Joel T.","3-[2-(5-Oxo-4,4-diphenyl-2-sulfanylideneimidazolidin-1-yl)ethyl]-1,3-oxazolidin-2-one","IUCrData","2017","2","7","x171041","","10.1107/S2414314617010410","","","0.71073","MoKα","","0.0572","0.0456","","","0.1267","0.1355","","","","","","1.071","","","","has coordinates,has Fobs","198838","2020-10-21","18:00:00","" "1546553","8.8083","0.0011","6.6316","0.0009","15.068","0.002","90","","99.539","0.004","90","","868","0.2","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Creatininium phosphite","2-Amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium phosphite","","- C4 H10 N3 O4 P -","- C4 H10 N3 O4 P -","- C16 H40 N12 O16 P4 -","4","1","BT4053","Sindhusha, S.; Padma, C. M.; Gunasekaran, B.","Creatininium phosphite","IUCrData","2017","2","7","x171043","","10.1107/S2414314617010434","","","0.71073","MoKα","","0.105","0.0561","","","0.1311","0.1517","","","","","","1.097","","","","has coordinates,has Fobs","198839","2020-10-21","18:00:00","" "1546554","3.7716","0.0006","10.3959","0.0015","12.328","0.0018","78.017","0.002","83.431","0.002","81.266","0.002","465.63","0.12","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","3-Acetyl-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one","","- C11 H10 N2 O2 -","- C11 H10 N2 O2 -","- C22 H20 N4 O4 -","2","1","WM4051","Lahmidi, Sanae; Abad, Nadeem; Boulhaoua, Mohammed; Sebbar, Nada Kheira; Essassi, El Mokhtar; Mague, Joel T.","3-Acetyl-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one","IUCrData","2017","2","7","x170991","","10.1107/S2414314617009919","","","0.71073","MoKα","","0.0592","0.0488","","","0.1295","0.136","","","","","","0.997","","","","has coordinates,has Fobs","198840","2020-10-21","18:00:00","" "1546555","7.4093","0.0004","7.9779","0.0003","8.625","0.0003","67.3","0.004","85.9","0.004","74.068","0.004","451.93","0.04","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","2-(Ethoxycarbonothioylthio)propanoic acid","","- C6 H10 O3 S2 -","- C6 H10 O3 S2 -","- C12 H20 O6 S4 -","2","1","HG4023","Eyer, Lukas N.; McAdam, C. John; Simpson, Jim","2-(Ethoxycarbonothioylthio)propanoic acid","IUCrData","2017","2","7","x171035","","10.1107/S2414314617010355","","","1.54184","CuKα","","0.0485","0.0467","","","0.1253","0.128","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","198841","2020-10-21","18:00:00","" "1546587","14.6454","0.0008","12.0415","0.0005","15.1149","0.0009","90","","115.621","0.007","90","","2403.5","0.3","293","2","293","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","6-Chloro-1,4-diethylquinoxaline-2,3(1H,4H)-dione","","- C12 H13 Cl N2 O2 -","- C12 H13 Cl N2 O2 -","- C96 H104 Cl8 N16 O16 -","8","1","HB4159","El Janati, Ali; Kandri Rodi, Youssef; Jasinski, Jerry P.; Kaur, Manpreet; Ouzidan, Younes; Essassi, El Mokhtar","6-Chloro-1,4-diethylquinoxaline-2,3(1H,4H)-dione","IUCrData","2017","2","7","x171052","","10.1107/S2414314617010525","","","1.54184","CuKα","","0.052","0.0447","","","0.1191","0.1283","","","","","","1.034","","","","has coordinates,has Fobs","198921","2020-10-21","18:00:00","" "1546588","4.5801","0.0009","10.87","0.002","10.971","0.002","101.043","0.003","98.854","0.003","99.868","0.003","518.21","0.17","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","(4Z)-4-(2-Oxopropylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one","","- C12 H12 N2 O2 -","- C12 H12 N2 O2 -","- C24 H24 N4 O4 -","2","1","SJ4127","Sebhaoui, Jihad; El Bakri, Youness; Essassi, El Mokhtar; Mague, Joel T.","(4Z)-4-(2-Oxopropylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one","IUCrData","2017","2","7","x171057","","10.1107/S2414314617010574","","","0.71073","MoKα","","0.1079","0.0902","","","0.2708","0.2811","","","","","","1.028","","","","has coordinates,has Fobs","198922","2020-10-21","18:00:00","" "1546589","16.376","0.002","9.9864","0.0014","36.605","0.005","90","","99.419","0.004","90","","5905.6","1.4","150","","150","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Bis{2-[({[3-(dimethylazaniumyl)propyl]imino}methyl)phenyl]sulfanido}nickel(II) tetraphenylborate","","- C72 H76 B2 N4 Ni S2 -","- C72 H76 B2 N4 Ni S2 -","- C288 H304 B8 N16 Ni4 S8 -","4","0.5","BV4008","Meloccaro, Alexandra; Zimmerman, Joshua R.; Eichhorn, David M.","Bis{2-[({[3-(dimethylazaniumyl)propyl]imino}methyl)phenyl]sulfanido}nickel(II) tetraphenylborate","IUCrData","2017","2","7","x171067","","10.1107/S2414314617010677","","","0.71073","MoKα","","0.0932","0.0542","","","0.0983","0.1091","","","","","","1.046","","","","has coordinates,has Fobs","198923","2020-10-21","18:00:00","" "1546627","7.167","0.002","8.726","0.003","13.947","0.004","90","","96.375","0.004","90","","866.8","0.5","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2,2'-(Diselane-1,2-diyl)bis(N,N-dimethylnicotinamide)","","- C16 H18 N4 O2 Se2 -","- C16 H18 N4 O2 Se2 -","- C32 H36 N8 O4 Se4 -","2","0.5","HB4154","Guo, Zhiqiang; Wang, Yakong; Xu, Ying; Wei, Xuehong","2,2'-(Diselane-1,2-diyl)bis(N,N-dimethylnicotinamide)","IUCrData","2017","2","6","x170882","","10.1107/S2414314617008823","","","0.71073","MoKα","","0.0358","0.0301","","","0.0742","0.0769","","","","","","1.058","","","","has coordinates,has Fobs","199221","2020-10-21","18:00:00","" "1546628","8.3161","0.0002","9.9302","0.0005","33.0414","0.0011","90","","90","","90","","2728.58","0.18","295","2","295","0.2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(3β,5α,25R)-12-(Hydroxyimino)spirostan-3-yl acetate","","- C29 H45 N O5 -","- C29 H45 N O5 -","- C116 H180 N4 O20 -","4","1","FF4016","Carrasco-Carballo, Alan; Guerrero-Luna, Gabriel; Hernández Linares, María-Guadalupe; Bernès, Sylvain","(3β,5α,25R)-12-(Hydroxyimino)spirostan-3-yl acetate","IUCrData","2017","2","4","x170491","","10.1107/S2414314617004916","","","0.56083","AgKα","","0.0767","0.0439","","","0.0949","0.1065","","","","","","0.924","","","","has coordinates,has Fobs","199222","2020-10-21","18:00:00","" "1546629","7.6932","0.0008","10.1152","0.0008","20.9336","0.0017","90","","90","","90","","1629","0.3","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Cystosinium tartarate monohydrate","","- C12 H18 N6 O9 -","- C12 H18 N6 O9 -","- C48 H72 N24 O36 -","4","1","BX4005","Jaikumar, P.; Sundar, T. V.; Sharmila, N.; Balakrishnan, T.; Ramamurthi, K.","Hydrogen-bonding patterns in bis(cytosinium) tartarate monohydrate","IUCrData","2017","2","3","x170448","","10.1107/S2414314617004485","","","0.71073","MoKα","","0.0452","0.036","","","0.0819","0.0867","","","","","","1.11","","","","has coordinates,has Fobs","199223","2020-10-21","18:00:00","" "1546630","3.8919","0.0001","20.4831","0.0006","11.258","0.0004","90","","92.757","0.001","90","","896.43","0.05","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-(6-Nitro-1H-indazol-1-yl)ethanone","","- C9 H7 N3 O3 -","- C9 H7 N3 O3 -","- C36 H28 N12 O12 -","4","1","LH4020","Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; El Karkour, Meryeme; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.","1-(6-Nitro-1H-indazol-1-yl)ethanone","IUCrData","2017","2","6","x170831","","10.1107/S2414314617008318","","","1.54178","CuKα","","0.0628","0.0496","","","0.1304","0.1403","","","","","","1.031","","","","has coordinates,has Fobs","199224","2020-10-21","18:00:00","" "1546631","9.9251","0.0004","12.2293","0.0004","15.1738","0.0005","84.318","0.002","78.538","0.002","89.88","0.002","1795.86","0.11","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","3-Methyl-5,6-diphenyl-1H-pyrazolo[1,2-a]cinnolin-1-one","","- C24 H18 N2 O -","- C24 H18 N2 O -","- C96 H72 N8 O4 -","4","2","SU4146","Mayakrishnan, Sivakalai; Arun, Y.; Maheswari, Narayanan Uma","3-Methyl-5,6-diphenyl-1H-pyrazolo[1,2-a]cinnolin-1-one","IUCrData","2017","2","4","x170534","","10.1107/S241431461700534X","","","0.71073","MoKα","","0.0663","0.0452","","","0.1122","0.1252","","","","","","1.014","","","","has coordinates,has Fobs","199225","2020-10-21","18:00:00","" "1546632","8.3013","0.0005","13.1934","0.0008","15.3583","0.0009","103.241","0.003","105.47","0.003","93.046","0.003","1566.3","0.17","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","4-Methoxy-N-(1-methyl-1H-indazol-7-yl)benzenesulfonamide hemihydrate","","- C15 H16 N3 O3.5 S -","- C15 H16 N3 O3.5 S -","- C60 H64 N12 O14 S4 -","4","2","TK4031","Bouissane, Latifa; Mojahidi, Souad; Rakib, El Mostapha; Chicha, Hakima; Saadi, Mohamed; El Ammari, Lahcen","4-Methoxy-N-(1-methyl-1H-indazol-7-yl)benzenesulfonamide hemihydrate","IUCrData","2017","2","5","x170645","","10.1107/S2414314617006459","","","0.71073","MoKα","","0.0655","0.0428","","","0.1099","0.1258","","","","","","1.009","","","","has coordinates,has Fobs","214153","2020-10-21","18:00:00","" "1546633","8.2805","0.0003","8.6053","0.0003","12.2396","0.0004","103.519","0.003","99.935","0.003","105.188","0.003","792.56","0.05","100","","100","0.1","","","","","","","","5","P -1","-P 1","2","","3,5-Bis(trifluoromethyl)phenyl 4-methylbenzenesulfonate","","- C15 H10 F6 O3 S -","- C15 H10 F6 O3 S -","- C30 H20 F12 O6 S2 -","2","1","BT4055","Olszowy, Aleksandra; Siodłak, Dawid; Zarychta, Bartosz","3,5-Bis(trifluoromethyl)phenyl 4-methylbenzenesulfonate","IUCrData","2017","2","7","x170981","","10.1107/S2414314617009816","","","0.71073","MoKα","","0.0361","0.0298","","","0.0781","0.0802","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","199227","2020-10-21","18:00:00","" "1546634","17.5297","0.0008","12.1853","0.0006","12.0781","0.0004","90","","90","","90","","2579.94","0.19","296","2","296","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","3-Benzylidene-1'-methyl-4'-phenyldispiro[cyclopentane-1,3'-pyrrolidine-2',1''-acenaphthene]-2,2''-dione","","- C33 H27 N O2 -","- C33 H27 N O2 -","- C132 H108 N4 O8 -","4","1","HB4132","Varadharajan, E.; Ramkumar, V.; Scholastica, M. V. B.; Augustine, Arul Prasad T.","3-Benzylidene-1'-methyl-4'-phenyldispiro[cyclopentane-1,3'-pyrrolidine-2',1''-acenaphthene]-2,2''-dione","IUCrData","2017","2","4","x170581","","10.1107/S2414314617005818","","","0.71073","MoKα","","0.0437","0.034","","","0.0782","0.0843","","","","","","1.039","","","","has coordinates,has Fobs","199228","2020-10-21","18:00:00","" "1546635","4.3949","0.0004","9.9144","0.0008","13.1376","0.0011","98.481","0.001","90.755","0.001","97.377","0.001","561.19","0.08","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","1-Chloro-3-(6-nitro-1H-indazol-1-yl)propan-2-ol","","- C10 H10 Cl N3 O3 -","- C10 H10 Cl N3 O3 -","- C20 H20 Cl2 N6 O6 -","2","1","SJ4104","Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.","1-Chloro-3-(6-nitro-1H-indazol-1-yl)propan-2-ol","IUCrData","2017","2","5","x170637","","10.1107/S241431461700637X","","","0.71073","MoKα","","0.0652","0.0467","","","0.144","0.1512","","","","","","1.061","","","","has coordinates,has Fobs","199229","2020-10-21","18:00:00","" "1546636","9.0503","0.0007","5.9762","0.0005","16.3508","0.0012","90","","102.732","0.001","90","","862.61","0.12","103","","103","","","","","","","","","4","P 1 21 1","P 2yb","4","","6-[(R)-(2-Hydroxy-1-phenylethyl)aminomethylidene]-4-(2-phenyldiazen-1-yl)cyclohexa-2,4-dien-1-one","","- C21 H19 N3 O2 -","- C21 H19 N3 O2 -","- C42 H38 N6 O4 -","2","1","ZQ4021","Moriwaki, Ryoji; Yagi, Shiomi; Haraguchi, Tomoyuki; Akitsu, Takashiro","6-[(R)-(2-Hydroxy-1-phenylethyl)aminomethylidene]-4-(2-phenyldiazen-1-yl)cyclohexa-2,4-dien-1-one","IUCrData","2017","2","7","x170979","","10.1107/S2414314617009798","","","0.71073","MoKα","","0.0321","0.0307","","","0.0726","0.0735","","","","","","1.035","","","","has coordinates,has Fobs","199230","2020-10-21","18:00:00","" "1546637","8.7453","0.0013","8.6888","0.001","9.2511","0.0011","90","","95.936","0.008","90","","699.19","0.16","92","2","92","2","","","","","","","","3","P 1 21 1","P 2yb","4","","Methyl 3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoate","","- C15 H22 O4 -","- C15 H22 O4 -","- C30 H44 O8 -","2","1","LH4018","Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim","Methyl 3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoate","IUCrData","2017","2","4","x170500","","10.1107/S2414314617005004","","","0.71073","MoKα","","0.0503","0.0449","","","0.0948","0.0981","","","","","","1.088","","","","has coordinates,has Fobs","199231","2020-10-21","18:00:00","" "1546638","9.7437","0.0003","12.2437","0.0003","26.8215","0.001","90","","90","","90","","3199.78","0.17","296","2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(3R,5S,7R,8R,9S,10S,12S,13R,14S)-10,13-Dimethyl-17-[5-oxo-5-(prop-2-yn-1-yloxy)pentan-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triyl triacetate","","- C33 H48 O8 -","- C33 H48 O8 -","- C132 H192 O32 -","4","1","","Kavitha, T.; Anandkumar, Devaraj; Rajakumar, Perumal; Bargavi, Srinivasan; Lakshmi, Srinivasakannan","(3R,5S,7R,8R,9S,10S,12S,13R,14S)-10,13-Dimethyl-17-[5-oxo-5-(prop-2-yn-1-yloxy)pentan-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triyl triacetate","IUCrData","2017","2","3","x170436","","10.1107/S2414314617004369","","","0.71073","MoKα","","0.048","0.0349","","","0.0806","0.089","","","","","","0.975","","","","has coordinates,has Fobs","199232","2020-10-21","18:00:00","" "1546639","7.1335","0.0005","10.6863","0.0005","11.883","0.0006","99.856","0.004","93.53","0.005","101.937","0.005","868.75","0.09","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","3,3'-(Hexane-1,6-diyl)bis(1-vinyl-4-imidazoline-2-thione)","","- C16 H22 N4 S2 -","- C16 H22 N4 S2 -","- C32 H44 N8 S4 -","2","1","SU4149","Partl, Gabriel; Laus, Gerhard; Kahlenberg, Volker; Huppertz, Hubert; Schottenberger, Herwig","3,3'-(Hexane-1,6-diyl)bis(1-vinyl-4-imidazoline-2-thione)","IUCrData","2017","2","4","x170599","","10.1107/S2414314617005995","","","0.71073","MoKα","","0.0328","0.0287","","","0.0694","0.0718","","","","","","1.054","","","","has coordinates,has Fobs","199233","2020-10-21","18:00:00","" "1546640","6.8116","0.0002","7.2402","0.0002","13.4826","0.0003","96.943","0.002","90.862","0.002","106.139","0.002","633.21","0.03","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","2-Oxo-2H-chromen-3-yl 4-fluorobenzoate","","- C16 H9 F O4 -","- C16 H9 F O4 -","- C32 H18 F2 O8 -","2","1","HB7657","Ziki, Eric; Sosso, Siaka; Cissé, Lamine; Bany, Guy Euloge; Djandé, Abdoulaye; Kakou-Yao, Rita","2-Oxo-2H-chromen-3-yl 4-fluorobenzoate","IUCrData","2017","2","4","x170550","","10.1107/S2414314617005508","","","1.54184","CuKα","","0.0394","0.0355","","","0.0963","0.0998","","","","","","1.092","","","","has coordinates,has Fobs","199234","2020-10-21","18:00:00","" "1546641","7.307","0.0011","8.7763","0.0013","11.2927","0.0013","91.059","0.011","107.867","0.012","109.814","0.014","642.36","0.18","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","Prop-2-ynyl 2-oxo-1-(prop-2-ynyl)-1,2-dihydroquinoline-4-carboxylate","","- C16 H11 N O3 -","- C16 H11 N O3 -","- C32 H22 N2 O6 -","2","1","VM4026","Filali Baba, Yassir; Kandri Rodi, Youssef; Jasinski, Jerry P.; Kaur, Manpreet; Ouzidan, Younes; Essassi, El Mokhtar","Prop-2-ynyl 2-oxo-1-(prop-2-ynyl)-1,2-dihydroquinoline-4-carboxylate","IUCrData","2017","2","7","x171072","","10.1107/S2414314617010720","","","1.54184","CuKα","","0.0738","0.0487","","","0.1181","0.1417","","","","","","1.019","","","","has coordinates,has Fobs","199235","2020-10-21","18:00:00","" "1546642","6.2315","0.0003","15.5466","0.0008","18.9162","0.001","90","","98.845","0.001","90","","1810.78","0.16","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(2Z)-2-(4-Chlorobenzylidene)-4-[2-(2-oxooxazoliden-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one","","- C20 H17 Cl N2 O3 S -","- C20 H17 Cl N2 O3 S -","- C80 H68 Cl4 N8 O12 S4 -","4","1","WM4044","Ellouz, Mohamed; Sebbar, Nada Kheira; Boulhaoua, Mohammed; Essassi, El Mokhtar; Mague, Joel T.","(2Z)-2-(4-Chlorobenzylidene)-4-[2-(2-oxooxazoliden-3-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one","IUCrData","2017","2","5","x170646","","10.1107/S2414314617006460","","","0.71073","MoKα","","0.0504","0.0408","","","0.1175","0.1229","","","","","","1.087","","","","has coordinates,has Fobs","199236","2020-10-21","18:00:00","" "1546643","13.9601","0.0002","11.1172","0.0002","16.7313","0.0003","90","","96.019","0.001","90","","2582.34","0.08","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","5'-Benzylidene-1''-methyl-4''-phenyltrispiro[1,3-dioxolane-2,1'-cyclohexane-3',3''-pyrrolidine-2'',3'''-indole]-4',2'''-dione","","- C32 H30 N2 O4 -","- C32 H30 N2 O4 -","- C128 H120 N8 O16 -","4","1","RZ4014","Chandralekha, Kuppan; Gavaskar, Deivasigamani; Sureshbabu, Adukamparai Rajukrishnan; Lakshmi, Srinivasakannan","5'-Benzylidene-1''-methyl-4''-phenyltrispiro[1,3-dioxolane-2,1'-cyclohexane-3',3''-pyrrolidine-2'',3'''-indole]-4',2'''-dione","IUCrData","2017","2","5","x170639","","10.1107/S2414314617006393","","","0.71073","MoKα","","0.0831","0.0445","","","0.1093","0.1296","","","","","","1.037","","","","has coordinates,has Fobs","199237","2020-10-21","18:00:00","" "1546644","27.4679","0.0006","9.5818","0.0002","20.2584","0.0005","90","","117.398","0.001","90","","4733.78","0.19","150","2","150","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Methyl 2-{[(6S*,7R*,8S*)-7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate","","- C23 H23 Cl N2 O4 S -","- C23 H23 Cl N2 O4 S -","- C184 H184 Cl8 N16 O32 S8 -","8","1","SU4155","Mague, Joel T.; Al-Taifi, Elham A.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.","Methyl 2-{[(6S*,7R*,8S*)-7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate","IUCrData","2017","2","6","x170868","","10.1107/S2414314617008689","","","1.54178","CuKα","","0.0604","0.0575","","","0.1625","0.1656","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","199238","2020-10-21","18:00:00","" "1546645","13.6968","0.0012","12.1053","0.001","9.6353","0.0007","90","","105.17","0.003","90","","1541.9","0.2","295","2","295","2","","","","","","","","4","C 1 2 1","C 2y","5","","2-Amino-4-methylpyridinium 4-methoxybenzoate dihydrate","","- C14 H20 N2 O5 -","- C14 H20 N2 O5 -","- C56 H80 N8 O20 -","4","1","HB4140","Sivakumar, P.; Ezhamani, G.; Israel, S.; Chakkaravarthi, G.","2-Amino-4-methylpyridinium 4-methoxybenzoate dihydrate","IUCrData","2017","2","5","x170649","","10.1107/S2414314617006496","","","0.71073","MoKα","","0.0933","0.0461","","","0.1117","0.1329","","","","","","1.023","","","","has coordinates,has Fobs","199239","2020-10-21","18:00:00","" "1546646","22.569","0.006","5.1097","0.0013","13.497","0.003","90","","90","","90","","1556.5","0.7","100","2","100","2","","","","","","","","5","P n a 21","P 2c -2n","33","","7-Bromo-1,4-dibutyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazine-2,3-dione","","- C15 H20 Br N3 O2 -","- C15 H20 Br N3 O2 -","- C60 H80 Br4 N12 O8 -","4","1","ZQ4022","Hjouji, Mohammed Yassin; Mague, Joel T.; Kandri Rodi, Youssef; Ouzidan, Younes; Ouazzani Chahdi, Fouad; Essassi, El Mokhtar","7-Bromo-1,4-dibutyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazine-2,3-dione","IUCrData","2017","2","7","x170984","","10.1107/S2414314617009841","","","0.71073","MoKα","","0.0917","0.068","","","0.1472","0.156","","","","","","1.064","","","","has coordinates,has Fobs","199240","2020-10-21","18:00:00","" "1546647","5.3483","0.0001","14.1861","0.0004","19.1408","0.0005","90","","97.451","0.001","90","","1439.98","0.06","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methyl]-1H-1,3-benzodiazole","","- C17 H15 N5 -","- C17 H15 N5 -","- C68 H60 N20 -","4","1","VM4024","Sahbi, Azzeddine; Fichtali, Ismail; Mague, Joel T.; Ben-Tama, Abdeslem; El Hadrami, El Mestafa; Kandri Rodi, Youssef","1-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methyl]-1H-1,3-benzodiazole","IUCrData","2017","2","6","x170944","","10.1107/S2414314617009440","","","1.54178","CuKα","","0.0477","0.0398","","","0.0919","0.0974","","","","","","1.044","","","","has coordinates,has Fobs","199241","2020-10-21","18:00:00","" "1546648","11.6978","0.0006","7.1331","0.0004","21.1822","0.0012","90","","95.311","0.004","90","","1759.89","0.17","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N,N-Diethyl-2-[5-(4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide","","- C17 H20 N2 O4 S -","- C17 H20 N2 O4 S -","- C68 H80 N8 O16 S4 -","4","1","HB4137","Viswanathan, Vijayan; Yasmin, Sabina; Jayaprakash, Venkatesan; Velmurugan, Devadasan","N,N-Diethyl-2-[5-(4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide","IUCrData","2017","2","5","x170716","","10.1107/S2414314617007167","","","0.71073","MoKα","","0.1993","0.0541","","","0.1379","0.2116","","","","","","0.844","","","","has coordinates,has disorder,has Fobs","199242","2020-10-21","18:00:00","" "1546649","9.784","0.001","10.291","0.001","21.58","0.02","90","","99.528","0.011","90","","2143","2","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-(4-Methoxyphenyl)-4-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide","","- C25 H22 N2 O2 S -","- C25 H22 N2 O2 S -","- C100 H88 N8 O8 S4 -","4","1","BT4049","Archana, K.; Saravanan, K.; Lakshmithendral, K.; Kabilan, S.; Selvanayagam, S.","3-(4-Methoxyphenyl)-4-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide","IUCrData","2017","2","5","x170721","","10.1107/S2414314617007210","","","0.71073","MoKα","","0.0789","0.057","","","0.1562","0.1783","","","","","","1.06","","","","has coordinates,has Fobs","199243","2020-10-21","18:00:00","" "1546650","5.8882","0.0007","16.418","0.003","18.894","0.003","90","","95.016","0.005","90","","1819.5","0.5","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","8-Hydroxy-3,4-bis(4-methoxyphenyl)-1H-isochromen-1-one","","- C23 H18 O5 -","- C23 H18 O5 -","- C92 H72 O20 -","4","1","SU4147","Mayakrishnan, Sivakalai; Arun, Y.; Maheswari, Narayanan Uma","8-Hydroxy-3,4-bis(4-methoxyphenyl)-1H-isochromen-1-one","IUCrData","2017","2","4","x170535","","10.1107/S2414314617005351","","","0.71073","MoKα","","0.1491","0.0613","","","0.1486","0.1974","","","","","","1.01","","","","has coordinates,has Fobs","199244","2020-10-21","18:00:00","" "1546651","12.035","0.0005","24.5052","0.0009","4.9909","0.0002","90","","90","","90","","1471.92","0.1","150","2","150","2","","","","","","","","4","P n a 21","P 2c -2n","33","","2-(1-Hexyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)propanedinitrile","","- C17 H17 N3 O -","- C17 H17 N3 O -","- C68 H68 N12 O4 -","4","1","SJ4112","Rayni, Ibtissam; El Bakri, Youness; Sebhaoui, Jihad; El Bourakadi, Khadija; Essassi, El Mokhtar; Mague, Joel T.","2-(1-Hexyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)propanedinitrile","IUCrData","2017","2","5","x170706","","10.1107/S2414314617007064","","","1.54178","CuKα","","0.0484","0.0446","","","0.1108","0.1139","","","","","","1.075","","","","has coordinates,has Fobs","199245","2020-10-21","18:00:00","" "1546652","20.4402","0.0006","20.4402","0.0006","5.7266","0.0004","90","","90","","90","","2392.58","0.19","173","2","173","2","","","","","","","","4","I -4","I -4","82","","(Benzylthiolato-κS)phenylmercury(II)","","- C13 H12 Hg S -","- C13 H12 Hg S -","- C104 H96 Hg8 S8 -","8","1","SJ4103","Nath, Paras; Bharty, Manoj K.; Gupta, Sushil K.; Butcher, Ray J.; Jasinski, Jerry P.","(Benzylthiolato-κS)phenylmercury(II)","IUCrData","2017","2","4","","","10.1107/S241431461700503X","","","0.71073","MoKα","","0.0428","0.0351","","","0.07","0.0749","","","","","","1.042","","","","has coordinates,has Fobs","199246","2020-10-21","18:00:00","" "1546653","26.407","0.001","14.3718","0.0005","12.9624","0.0005","90","","108.312","0.002","90","","4670.3","0.3","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,4-Di-n-octyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione","","- C24 H38 N2 O2 -","- C24 H38 N2 O2 -","- C192 H304 N16 O16 -","8","1","HG4021","El Bourakadi, Khadija; El Bakri, Youness; Sebhaoui, Jihad; Rayni, Ibtissam; Essassi, El Mokhtar; Mague, Joel T.","1,4-Di-n-octyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione","IUCrData","2017","2","4","x170520","","10.1107/S241431461700520X","","","1.54178","CuKα","","0.1128","0.072","","","0.1763","0.2028","","","","","","1.023","","","","has coordinates,has Fobs","199247","2020-10-21","18:00:00","" "1546654","33.5367","0.0015","5.5506","0.0002","14.7248","0.0007","90","","96.873","0.002","90","","2721.3","0.2","296","2","296","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2-[5-(Pyridin-2-yl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium perchlorate","","- C12 H9 Cl N4 O4 S -","- C12 H9 Cl N4 O4 S -","- C96 H72 Cl8 N32 O32 S8 -","8","1","SU4143","Laachir, Abdelhakim; Bentiss, Fouad; Guesmi, Salaheddine; Saadi, Mohamed; El Ammari, Lahcen","2-[5-(Pyridin-2-yl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium perchlorate","IUCrData","2017","2","3","x170465","","10.1107/S2414314617004655","","","0.71073","MoKα","","0.0568","0.0382","","","0.0976","0.1113","","","","","","1.029","","","","has coordinates,has Fobs","199248","2020-10-21","18:00:00","" "1546655","14.054","0.0011","11.2639","0.0006","9.6184","0.0005","90","","90","","90","","1522.62","0.16","100","2","100","2","","","","","","","","3","P c a 21","P 2c -2ac","29","","9-(1H-Benzo[d]imidazol-2-yl)-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline","","- C19 H19 N3 -","- C19 H19 N3 -","- C76 H76 N12 -","4","1","BH4024","González, Gerardo García; Unnamatla, M. V. Basavanag","9-(1H-Benzo[d]imidazol-2-yl)-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline","IUCrData","2017","2","3","x170445","","10.1107/S241431461700445X","","","0.71073","MoKα","","0.0607","0.0559","","","0.1484","0.1539","","","","","","1.052","","","","has coordinates,has Fobs","199249","2020-10-21","18:00:00","" "1546656","6.9243","0.0006","7.7262","0.0008","11.8168","0.0006","84.55","0.006","81.852","0.006","83.023","0.008","619.22","0.09","298","0.2","298","0.2","","","","","","","","3","P -1","-P 1","2","","2-Oxo-2H-chromen-3-yl benzoate","","- C16 H10 O4 -","- C16 H10 O4 -","- C32 H20 O8 -","2","1","HB4144","Kambo, Konan René; Sosso, Siaka; Mansilla-Koblavi, F.; Djandé, Abdoulaye; Kakou-Yao, Rita","2-Oxo-2H-chromen-3-yl benzoate","IUCrData","2017","2","5","x170663","","10.1107/S2414314617006630","","","0.71073","MoKα","","0.075","0.0509","","","0.1412","0.1589","","","","","","1.036","","","","has coordinates,has Fobs","199250","2020-10-21","18:00:00","" "1546657","4.9634","0.0001","14.0708","0.0003","25.7168","0.0006","90","","90.602","0.001","90","","1795.94","0.07","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(Pyridin-2-yl)methyl 2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate hemihydrate","","- C22 H18 N3 O3.5 -","- C22 H18 N3 O3.5 -","- C88 H72 N12 O14 -","4","1","VM4025","Filali Baba, Yassir; Kandri Rodi, Youssef; Ouzidan, Younes; Mague, Joel T.; Ouazzani Chahdi, Fouad; Essassi, El Mokhtar","(Pyridin-2-yl)methyl 2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate hemihydrate","IUCrData","2017","2","7","x171038","","10.1107/S2414314617010380","","","1.54178","CuKα","","0.066","0.0471","","","0.0959","0.1056","","","","","","1.036","","","","has coordinates,has Fobs","199251","2020-10-21","18:00:00","" "1546658","13.9866","0.0006","7.9972","0.0004","23.122","0.001","90","","90","","90","","2586.3","0.2","298","2","298","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(2,4-Dichlorophenyl)(3-hydroxypiperidin-1-yl)methanone","","- C12 H13 Cl2 N O2 -","- C12 H13 Cl2 N O2 -","- C96 H104 Cl16 N8 O16 -","8","1","SU4151","Mohamooda Sumaya, U.; Reuben Jonathan, D.; Era, Dravida Thendral; Gomathi, S.; Usha, G.","(2,4-Dichlorophenyl)(3-hydroxypiperidin-1-yl)methanone: crystal structure and Hirshfeld analysis","IUCrData","2017","2","6","x170813","","10.1107/S2414314617008136","","","0.71073","MoKα","","0.0979","0.0483","","","0.1258","0.1638","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","199252","2020-10-21","18:00:00","" "1546659","13.357","0.003","9.209","0.002","16.743","0.004","90","","113.277","0.003","90","","1891.8","0.7","295","2","295","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,4-Dihexyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione","","- C20 H30 N2 O2 -","- C20 H30 N2 O2 -","- C80 H120 N8 O8 -","4","0.5","HB4157","El Bourakadi, Khadija; El Bakri, Youness; Sebhaoui, Jihad; Rayni, Ibtissam; Essassi, El Mokhtar; Mague, Joel T.","1,4-Dihexyl-1,2,3,4-tetrahydroquinoxaline-2,3-dione","IUCrData","2017","2","7","x171019","","10.1107/S2414314617010197","","","0.71073","MoKα","","0.0929","0.0615","","","0.1704","0.196","","","","","","1.037","","","","has coordinates,has Fobs","199253","2020-10-21","18:00:00","" "1546660","33.8411","0.0007","4.7106","0.0001","18.0987","0.0004","90","","90.47","0.001","90","","2885.05","0.11","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(2Z)-2-Benzylidene-4-octadecyl-3,4-dihydro-2H-1,4-benzothiazin-3-one","","- C33 H47 N O S -","- C33 H47 N O S -","- C132 H188 N4 O4 S4 -","4","1","ZQ4019","Sebbar, Nada Kheira; Ellouz, Mohamed; Lahmidi, Sanae; Hlimi, Fouzia; Essassi, El Mokhtar; Mague, Joel T.","(2Z)-2-Benzylidene-4-octadecyl-3,4-dihydro-2H-1,4-benzothiazin-3-one","IUCrData","2017","2","5","x170695","","10.1107/S2414314617006952","","","1.54178","CuKα","","0.0544","0.0456","","","0.1134","0.1195","","","","","","1.062","","","","has coordinates,has disorder,has Fobs","199254","2020-10-21","18:00:00","" "1546661","5.7619","0.0002","22.1304","0.0006","13.6271","0.0004","90","","99.102","0.001","90","","1715.75","0.09","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-[4,5-Diphenyl-2-(pyridin-4-yl)-1H-imidazol-1-yl]ethanol","","- C22 H19 N3 O -","- C22 H19 N3 O -","- C88 H76 N12 O4 -","4","1","BT4037","Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Marzouk, Adel A.; Albayati, Mustafa R.","2-[4,5-Diphenyl-2-(pyridin-4-yl)-1H-imidazol-1-yl]ethanol","IUCrData","2017","2","1","x170132","","10.1107/S2414314617001328","","","1.54178","CuKα","","0.0485","0.0381","","","0.0848","0.0903","","","","","","1.051","","","","has coordinates,has Fobs","199255","2020-10-21","18:00:00","" "1546662","8.5878","0.0008","9.0603","0.0008","12.8566","0.0012","85.076","0.007","82.558","0.007","70.917","0.008","936.4","0.16","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","1-(Cyclohex-1-en-1-yl)-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzimidazol-2(3H)-one","","- C22 H21 N5 O -","- C22 H21 N5 O -","- C44 H42 N10 O2 -","2","1","","Adardour, Mohamed; Loughzail, Mohamed; Dahaoui, Slimane; Baouid, Abdesselam; Berraho, Moha","1-(Cyclohex-1-en-1-yl)-3-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1H-benzimidazol-2(3H)-one","IUCrData","2017","2","6","x170907","","10.1107/S2414314617009075","","","0.71073","MoKα","","0.0714","0.0535","","","0.1285","0.1428","","","","","","1.034","","","","has coordinates,has Fobs","199256","2020-10-21","18:00:00","" "1546663","9.968","0.004","15.529","0.006","10.119","0.004","90","","102.558","0.009","90","","1528.9","1","296","2","296","2","","","","","","","","3","P 1 21 1","P 2yb","4","(E)-N-(1H-Pyrrol-2-ylmethylidene)-2-{[(E)-(1H-pyrrol-2-ylmethylidene)amino]methyl}aniline","","","- C17 H16 N4 -","- C17 H16 N4 -","- C68 H64 N16 -","4","2","SU4142","Raghuvarman, B.; Gayathri, Jayagopi; Selvan, Kumar Sangeetha; Sugumar, P.; Ponnuswamy, M. N.","(E)-N-(1H-Pyrrol-2-ylmethylidene)-2-{[(E)-(1H-pyrrol-2-ylmethylidene)amino]methyl}aniline","IUCrData","2017","2","4","x170540","","10.1107/S2414314617005405","","","0.71073","MoKα","","0.0905","0.0433","","","0.0759","0.0915","","","","","","0.988","","","","has coordinates,has Fobs","199257","2020-10-21","18:00:00","" "1546664","12.8083","0.0008","14.637","0.001","18.9082","0.0012","106.916","0.002","98.406","0.002","110.635","0.002","3048.9","0.4","147","2","147","2","","","","","","","","8","P 1","P 1","1","","Chloridocarbonyl{(1S,2S)-N-[2-(diphenylphosphanyl)ethyl]-N'-[2-(dicyclohexylphosphanyl)ethylidenyl]-1,2-diphenylethane-1,2-diamine}iron(II) tetraphenylborate","","- C67 H72 B Br Fe N2 O P2 -","- C67 H72 B Br Fe N2 O P2 -","- C134 H144 B2 Br2 Fe2 N4 O2 P4 -","2","2","HB4129","Smith, Samantha A. M.; Lough, Alan J.; Morris, Robert H.","Bromidocarbonyl{(1S,2S)-N-[2-(dicyclohexylphosphanyl)ethylidenyl]-N'-[2-(diphenylphosphanyl)ethyl]-1,2-diphenylethane-1,2-diamine}iron(II) tetraphenylborate","IUCrData","2017","2","3","x170452","","10.1107/S2414314617004527","","","0.71073","MoKα","","0.0544","0.0403","","","0.0834","0.0892","","","","","","1.039","","","","has coordinates,has Fobs","199258","2020-10-21","18:00:00","" "1546665","9.4093","0.0003","10.5822","0.0004","12.2844","0.0005","90","","107.64","0.001","90","","1165.66","0.07","193","2","193","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(R)-3-(tert-Butoxycarbonyl)-5-methyl-1,2,3-oxathiazolidine 2,2-dioxide","","- C8 H15 N O5 S -","- C8 H15 N O5 S -","- C32 H60 N4 O20 S4 -","4","2","HB4152","Laus, Gerhard; Wurst, Klaus; Nerdinger, Sven; Richter, Frank; Schottenberger, Herwig","(R)-3-(tert-Butoxycarbonyl)-5-methyl-1,2,3-oxathiazolidine 2,2-dioxide","IUCrData","2017","2","6","x170869","","10.1107/S2414314617008690","","","0.71073","MoKα","","0.0293","0.0271","","","0.072","0.0732","","","","","","1.043","","","","has coordinates,has Fobs","199259","2020-10-21","18:00:00","" "1546666","5.6382","0.0011","13.622","0.003","20.662","0.004","90","","92.289","0.006","90","","1585.6","0.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-(2-Chloropyridin-3-yl)quinazoline-2,4(1H,3H)-dione chloroform monosolvate","","- C14 H9 Cl4 N3 O2 -","- C14 H9 Cl4 N3 O2 -","- C56 H36 Cl16 N12 O8 -","4","1","","Riad, Noura M.; Zlotos, Darius P.; Holzgrabe, Ulrike","3-(2-Chloropyridin-3-yl)quinazoline-2,4(1H,3H)-dione chloroform monosolvate","IUCrData","2017","2","4","x170580","","10.1107/S2414314617005806","","","0.71073","MoKα","","0.05","0.0399","","","0.1008","0.1085","","","","","","1.082","","","","has coordinates,has Fobs","199260","2020-10-21","18:00:00","" "1546667","8.6864","0.0006","8.9925","0.0006","10.9872","0.0007","110.653","0.001","95.111","0.001","104.723","0.001","761.42","0.09","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","(4Z)-4-(2-Oxopropylidene)-1,3-bis(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one","","- C18 H20 N2 O2 -","- C18 H20 N2 O2 -","- C36 H40 N4 O4 -","2","1","SJ4101","Sebhaoui, Jihad; El Bakri, Youness; Rayni, Ibtissam; El Bourakadi, Khadija; Essassi, El Mokhtar; Mague, Joel T.","(4Z)-4-(2-Oxopropylidene)-1,3-bis(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one","IUCrData","2017","2","4","x170493","","10.1107/S241431461700493X","","","0.71073","MoKα","","0.0541","0.0447","","","0.1235","0.1282","","","","","","1.086","","","","has coordinates,has Fobs","199261","2020-10-21","18:00:00","" "1546668","6.9617","0.0017","7.5941","0.0019","9.464","0.002","86.06","0.02","82.118","0.019","67.102","0.018","456.5","0.2","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","1-Allyl-2-methylpyridinium chloride","","- C9 H12 Cl N -","- C9 H12 Cl N -","- C18 H24 Cl2 N2 -","2","1","HB4138","Bentivoglio, Gino; Laus, Gerhard; Kahlenberg, Volker; Röder, Thomas; Schottenberger, Herwig","1-Allyl-2-methylpyridinium chloride","IUCrData","2017","2","4","x170598","","10.1107/S2414314617005983","","","0.71073","MoKα","","0.0328","0.0276","","","0.065","0.0669","","","","","","1.046","","","","has coordinates,has Fobs","199262","2020-10-21","18:00:00","" "1546669","10.721","0.0002","13.7039","0.0002","11.5761","0.0002","90","","107.032","0.0006","90","","1626.16","0.05","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-(1-Benzyl-2,5-dimethyl-4-phenyl-1H-pyrrol-3-yl)ethanone","","- C21 H21 N O -","- C21 H21 N O -","- C84 H84 N4 O4 -","4","1","RZ4016","Louroubi, Abdelhadi; Outouch, Rachid; Ait Ali, Mustapha; Spannenberg, Anke; El Firdoussi, Larbi","1-(1-Benzyl-2,5-dimethyl-4-phenyl-1H-pyrrol-3-yl)ethanone","IUCrData","2017","2","6","x170895","","10.1107/S2414314617008951","","","0.71073","MoKα","","0.0433","0.0383","","","0.099","0.1039","","","","","","1.044","","","","has coordinates,has Fobs","199263","2020-10-21","18:00:00","" "1546670","20.333","0.0004","14.2764","0.0003","4.5089","0.0001","90","","90","","90","","1308.85","0.05","150","2","150","2","","","","","","","","4","P n a 21","P 2c -2n","33","","4-[(1H-Imidazol-1-yl)methyl]-1-(4-nitrobenzyl)-1H-1,2,3-triazole","","- C13 H12 N6 O2 -","- C13 H12 N6 O2 -","- C52 H48 N24 O8 -","4","1","SJ4100","Sahbi, Azzeddine; Mague, Joel T.; Ben-Tama, Abdeslem; El Hadrami, El Mestafa; Gaamoussi, Issam; Ouzidan, Younes","4-[(1H-Imidazol-1-yl)methyl]-1-(4-nitrobenzyl)-1H-1,2,3-triazole","IUCrData","2017","2","4","x170515","","10.1107/S2414314617005156","","","1.54178","CuKα","","0.0329","0.0292","","","0.0673","0.0697","","","","","","1.046","","","","has coordinates,has Fobs","199264","2020-10-21","18:00:00","" "1546671","14.8643","0.0006","7.6795","0.0004","12.069","0.0005","90","","108.465","0.004","90","","1306.75","0.11","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","6-Bromo-2-(4-methoxyphenyl)-3-methyl-3H-imidazo[4,5-b]pyridine","","- C14 H12 Br N3 O -","- C14 H12 Br N3 O -","- C56 H48 Br4 N12 O4 -","4","1","SJ4128","Bourichi, Selma; Kandri Rodi, Youssef; Jasinski, Jerry P.; Kaur, Manpreet; El Hadrami, El Mestafa; Essassi, El Mokhtar","6-Bromo-2-(4-methoxyphenyl)-3-methyl-3H-imidazo[4,5-b]pyridine","IUCrData","2017","2","7","x171071","","10.1107/S2414314617010719","","","1.54184","CuKα","","0.0509","0.039","","","0.0972","0.1072","","","","","","1.047","","","","has coordinates,has Fobs","199265","2020-10-21","18:00:00","" "1546672","3.8872","0.0001","6.8386","0.0003","13.6279","0.0005","90","","93.303","0.002","90","","361.67","0.02","150","","150","","","","","","","","","4","P 1 21 1","P 2yb","4","","Methyl 5-methylpyrazine-2-carboxylate","","- C7 H8 N2 O2 -","- C7 H8 N2 O2 -","- C14 H16 N4 O4 -","2","1","SJ4126","Rillema, D. Paul; KomReddy, Venugopal; Senaratne, Nilmini K.; Eichhorn, David M.","Methyl 5-methylpyrazine-2-carboxylate","IUCrData","2017","2","7","x170997","","10.1107/S241431461700997X","","","0.71073","MoKα","","0.0303","0.029","","","0.0817","0.0827","","","","","","1.137","","","","has coordinates,has Fobs","199266","2020-10-21","18:00:00","" "1546673","9.2518","0.0002","10.3432","0.0002","38.5674","0.0007","90","","90","","90","","3690.64","0.13","296","2","296","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","3'-(4-Chlorophenyl)-4'-phenyl-3H,4'H-spiro[benzo[b]thiophene-2,5'-isoxazol]-3-one","","- C22 H14 Cl N O2 S -","- C22 H14 Cl N O2 S -","- C176 H112 Cl8 N8 O16 S8 -","8","1","SJ4110","Bakhouch, Mohamed; El Yazidi, Mohamed; Al Houari, Ghali; Saadi, Mohamed; El Ammari, Lahcen","3'-(4-Chlorophenyl)-4'-phenyl-3H,4'H-spiro[benzo[b]thiophene-2,5'-isoxazol]-3-one","IUCrData","2017","2","5","x170677","","10.1107/S2414314617006770","","","0.71073","MoKα","","0.0742","0.047","","","0.1117","0.1275","","","","","","1.021","","","","has coordinates,has Fobs","199267","2020-10-21","18:00:00","" "1546674","29.2234","0.0004","8.3076","0.0002","31.0407","0.0005","90","","101.859","0.002","90","","7375.1","0.2","293","2","293","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","1,4-Dibenzyl-6-chloroquinoxaline-2,3(1H,4H)-dione","","- C22 H17 Cl N2 O2 -","- C22 H17 Cl N2 O2 -","- C352 H272 Cl16 N32 O32 -","16","2","SJ4123","El Janati, Ali; Kandri Rodi, Youssef; Jasinski, Jerry P.; Kaur, Manpreet; Ouzidan, Younes; Essassi, El Mokhtar","1,4-Dibenzyl-6-chloroquinoxaline-2,3(1H,4H)-dione","IUCrData","2017","2","6","x170901","","10.1107/S2414314617009014","","","1.54184","CuKα","","0.069","0.0527","","","0.144","0.1562","","","","","","1.042","","","","has coordinates,has Fobs","199268","2020-10-21","18:00:00","" "1546675","7.4984","0.0003","16.2805","0.0007","8.3363","0.0003","90","","97.403","0.004","90","","1009.19","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-Chloro-1-ethyl-6-nitro-1H-indazole","","- C9 H8 Cl N3 O2 -","- C9 H8 Cl N3 O2 -","- C36 H32 Cl4 N12 O8 -","4","1","HB4155","Mohamed Abdelahi, Mohamed Mokhtar; Sebbar, Nada Kheira; Jasinski, Jerry P.; Kaur, Manpreet; Essassi, El Mokhtar; Benchidmi, Mohammed","3-Chloro-1-ethyl-6-nitro-1H-indazole","IUCrData","2017","2","7","x170972","","10.1107/S2414314617009725","","","1.54184","CuKα","","0.0513","0.0418","","","0.1062","0.1158","","","","","","1.026","","","","has coordinates,has Fobs","199269","2020-10-21","18:00:00","" "1546676","9.6036","0.0002","10.806","0.0003","11.4686","0.0003","108.617","0.002","100.558","0.002","109.477","0.0012","1005.91","0.05","103","2","103","2","","","","","","","","3","P -1","-P 1","2","Dodecaallylhexasilacyclohexane","1,1,2,2,3,3,4,4,5,5,6,6-Dodecaallylhexasilinane","","- C36 H60 Si6 -","- C36 H60 Si6 -","- C36 H60 Si6 -","1","0.5","WM4048","Mizuhata, Yoshiyuki; Omatsu, Yamato; Tokitoh, Norihiro","Dodecaallylhexasilacyclohexane","IUCrData","2017","2","6","x170807","","10.1107/S2414314617008070","","","0.71075","MoKα","","0.0347","0.0324","","","0.0869","0.0886","","","","","","1.037","","","","has coordinates,has Fobs","199270","2020-10-21","18:00:00","" "1546677","11.1688","0.0002","9.0576","0.0002","11.9237","0.0002","90","","106.77","0.001","90","","1154.93","0.04","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","","5-Fluoro-1-[(1-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1H-indole-2,3-dione","","- C23 H25 F N4 O7 -","- C23 H25 F N4 O7 -","- C46 H50 F2 N8 O14 -","2","1","HB4145","Qachchachi, Fatima-Zahrae; Mague, Joel T.; Kandri Rodi, Youssef; Haoudi, Amal; El Hadrami, El Mestafa; Essassi, El Mokhtar","5-Fluoro-1-[(1-{[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1H-indole-2,3-dione","IUCrData","2017","2","5","x170739","","10.1107/S2414314617007398","","","1.54178","CuKα","","0.0325","0.0304","","","0.0723","0.0739","","","","","","1.071","","","","has coordinates,has Fobs","199271","2020-10-21","18:00:00","" "1546678","16.158","0.003","3.996","0.0006","17.551","0.003","90","","115.316","0.005","90","","1024.4","0.3","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","5,7-Dibromo-8-methoxyquinoline","","- C10 H7 Br2 N O -","- C10 H7 Br2 N O -","- C40 H28 Br8 N4 O4 -","4","1","HB4142","Çelik, Ísmail; Ökten, Salih; Akkurt, Mehmet; Ersanlı, Cem Cüneyt; Çakmak, Osman; Özbakır, Rana","5,7-Dibromo-8-methoxyquinoline","IUCrData","2017","2","5","x170643","","10.1107/S2414314617006435","","","0.71073","MoKα","","0.0456","0.0276","","","0.0532","0.0589","","","","","","1.027","","","","has coordinates,has Fobs","199272","2020-10-21","18:00:00","" "1546679","8.5948","0.0015","10.1942","0.0016","10.2572","0.0017","74.93","0.007","75.306","0.007","89.866","0.007","837.5","0.2","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","5-Acetyl-4-(2,5-dimethoxyphenyl)-6-methyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1H)-one","","- C18 H20 N2 O4 -","- C18 H20 N2 O4 -","- C36 H40 N4 O8 -","2","1","SU4154","Kaoukabi, Hanane; Taourirte, Moha; El Azhari, Mohamed; Lazrek, Hassan B.; Saadi, Mohamed; El Ammari, Lahcen","5-Acetyl-4-(2,5-dimethoxyphenyl)-6-methyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1H)-one","IUCrData","2017","2","6","x170816","","10.1107/S2414314617008161","","","0.71073","MoKα","","0.0573","0.0485","","","0.1361","0.1472","","","","","","1.048","","","","has coordinates,has Fobs","199273","2020-10-21","18:00:00","" "1546680","8.8898","0.0008","8.9885","0.0009","12.1973","0.001","89.908","0.008","84.49","0.007","63.534","0.009","867.53","0.15","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","(Z)-4-n-Butyl-2-(4-chlorobenzylidene)-2H-1,4-benzothiazin-3(4H)-one","","- C19 H18 Cl N O S -","- C19 H18 Cl N O S -","- C38 H36 Cl2 N2 O2 S2 -","2","1","SJ4118","Ellouz, Mohamed; Sebbar, Nada Kheira; Ouzidan, Younes; Kaur, Manpreet; Essassi, El Mokhtar; Jasinski, Jerry P.","(Z)-4-n-Butyl-2-(4-chlorobenzylidene)-2H-1,4-benzothiazin-3(4H)-one","IUCrData","2017","2","6","x170870","","10.1107/S2414314617008707","","","1.54184","CuKα","","0.057","0.0494","","","0.1362","0.1458","","","","","","1.034","","","","has coordinates,has Fobs","199274","2020-10-21","18:00:00","" "1546681","3.8145","0.0003","12.4829","0.001","17.4438","0.0015","90","","90","","90","","830.6","0.12","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","2,6-Dichloro-4-nitrotoluene","1,3-Dichloro-2-methyl-5-nitrobenzene","","- C7 H5 Cl2 N O2 -","- C7 H5 Cl2 N O2 -","- C28 H20 Cl8 N4 O8 -","4","1","LH4019","Medjroubi, Mohamed Larbi; Boudjada, Ali; Hamdouni, Noudjoud; Jeannin, Olivier; Meinnel, Jean","2,6-Dichloro-4-nitrotoluene","IUCrData","2017","2","5","x170672","","10.1107/S2414314617006721","","","0.7107","MoKα","","0.0327","0.0301","","","0.0645","0.0659","","","","","","1.068","","","","has coordinates,has Fobs","199275","2020-10-21","18:00:00","" "1546682","7.7711","0.0006","10.9897","0.0011","11.409","0.0011","112.013","0.009","109.259","0.008","98.12","0.007","812.78","0.16","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","(Z)-2-Benzylidene-3-n-butoxy-2H-1,4-benzothiazine","","- C19 H19 N O S -","- C19 H19 N O S -","- C38 H38 N2 O2 S2 -","2","1","SJ4120","Sebbar, Nada Kheira; Ellouz, Mohamed; Ouzidan, Younes; Kaur, Manpreet; Essassi, El Mokhtar; Jasinski, Jerry P.","(Z)-2-Benzylidene-3-n-butoxy-2H-1,4-benzothiazine","IUCrData","2017","2","6","x170890","","10.1107/S2414314617008902","","","1.54184","CuKα","","0.0587","0.0484","","","0.1308","0.1402","","","","","","1.049","","","","has coordinates,has Fobs","199276","2020-10-21","18:00:00","" "1546683","11.2363","0.0007","7.4063","0.0005","12.1247","0.0008","90","","111.051","0.001","90","","941.67","0.11","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-Chloro-2-ethyl-6-nitro-2H-indazole","","- C9 H8 Cl N3 O2 -","- C9 H8 Cl N3 O2 -","- C36 H32 Cl4 N12 O8 -","4","1","SJ4109","Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; Minnih, Mohamed Said; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.","3-Chloro-2-ethyl-6-nitro-2H-indazole","IUCrData","2017","2","5","x170652","","10.1107/S2414314617006526","","","0.71073","MoKα","","0.0409","0.0361","","","0.1004","0.1028","","","","","","1.131","","","","has coordinates,has Fobs","199277","2020-10-21","18:00:00","" "1546684","18.2838","0.0013","7.7956","0.0006","11.8081","0.0008","90","","100.393","0.003","90","","1655.4","0.2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-Methyl-4-(3-methyl-1-phenyl-1H-pyrazol-4-yl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one","","- C20 H18 N4 O -","- C20 H18 N4 O -","- C80 H72 N16 O4 -","4","1","SJ4116","Ghandour, Ismail; Mague, Joel T.; Bouayad, Abdelouahed; Chakroune, Said; Essassi, El Mokhtar; Kandri Rodi, Youssef","5-Methyl-4-(3-methyl-1-phenyl-1H-pyrazol-4-yl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one","IUCrData","2017","2","6","x170853","","10.1107/S2414314617008537","","","1.54178","CuKα","","0.0381","0.0354","","","0.0906","0.093","","","","","","1.048","","","","has coordinates,has Fobs","199278","2020-10-21","18:00:00","" "1546685","8.1093","0.0003","9.1624","0.0005","14.6575","0.0007","90","","94.241","0.003","90","","1086.08","0.09","233","2","233","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-Allyl-2,3-cyclopentenopyridinium chloride","","- C11 H14 Cl N -","- C11 H14 Cl N -","- C44 H56 Cl4 N4 -","4","1","SJ4107","Partl, Gabriel; Bentivoglio, Gino; Laus, Gerhard; Gelbrich, Thomas; Wurst, Klaus; Huppertz, Hubert; Schottenberger, Herwig","1-Allyl-2,3-cyclopentenopyridinium chloride","IUCrData","2017","2","5","x170669","","10.1107/S2414314617006691","","","0.71073","MoKα","","0.0436","0.0343","","","0.0857","0.0919","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","199279","2020-10-21","18:00:00","" "1546686","19.6067","0.0006","5.5438","0.0002","14.0069","0.0005","90","","99.911","0.002","90","","1499.77","0.09","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5,6-Dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole","","- C17 H19 N3 O -","- C17 H19 N3 O -","- C68 H76 N12 O4 -","4","1","HG4022","Benyahya, Mohamed Ali; El Azzaoui, Brahim; Sebbar, Nada Kheira; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T.","5,6-Dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole","IUCrData","2017","2","7","x170647","","10.1107/S2414314617006472","","","1.54178","CuKα","","0.0674","0.0465","","","0.1003","0.1112","","","","","","1.052","","","","has coordinates,has Fobs","199280","2020-10-21","18:00:00","" "1546687","7.133","0.0009","8.1155","0.0011","17.798","0.002","87.747","0.002","81.84","0.002","87.849","0.002","1018.5","0.2","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","(Z)-4-Chloro-N-{3-[(4-chlorophenyl)sulfonyl]-2,3-dihydrobenzo[d]thiazol-2-ylidene}benzenesulfonamide","","- C19 H12 Cl2 N2 O4 S3 -","- C19 H12 Cl2 N2 O4 S3 -","- C38 H24 Cl4 N4 O8 S6 -","2","1","WM4046","Watkins, Sydney M.; Hagen, Timothy J.; Perkins, Timothy S.; Zheng, Chong","(Z)-4-Chloro-N-{3-[(4-chlorophenyl)sulfonyl]-2,3-dihydrobenzo[d]thiazol-2-ylidene}benzenesulfonamide","IUCrData","2017","2","6","x170865","","10.1107/S2414314617008653","","","0.71073","MoKα","","0.0382","0.0361","","","0.0943","0.0959","","","","","","1.04","","","","has coordinates,has Fobs","199281","2020-10-21","18:00:00","" "1546688","13.1047","0.0016","4.031","0.0004","15.7631","0.0018","90","","105.72","0.004","90","","801.54","0.16","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3,5-Dibromo-6-methylpyridin-2-amine","","- C6 H6 Br2 N2 -","- C6 H6 Br2 N2 -","- C24 H24 Br8 N8 -","4","1","HB4147","Krishna Murthy, P.; Sreenivasa Rao, R.; Suneetha, V.; Giri, L.; Suchetan, P. A.","3,5-Dibromo-6-methylpyridin-2-amine","IUCrData","2017","2","5","x170728","","10.1107/S2414314617007283","","","0.71073","MoKα","","0.044","0.0381","","","0.1033","0.1083","","","","","","1.089","","","","has coordinates,has Fobs","199282","2020-10-21","18:00:00","" "1546689","13.463","0.003","3.8694","0.0008","20.377","0.004","90","","101.023","0.003","90","","1041.9","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E)-N-[(Anthracen-9-yl)methylidene]hydroxylamine","","- C15 H11 N O -","- C15 H11 N O -","- C60 H44 N4 O4 -","4","1","SJ4111","Sebhaoui, Jihad; El Bakri, Youness; Essassi, El Mokhtar; Mague, Joel T.","(E)-N-[(Anthracen-9-yl)methylidene]hydroxylamine","IUCrData","2017","2","5","x170684","","10.1107/S2414314617006848","","","0.71073","MoKα","","0.0523","0.0437","","","0.1199","0.1249","","","","","","1.038","","","","has coordinates,has Fobs","199283","2020-10-21","18:00:00","" "1546690","8.9303","0.0015","15.572","0.003","9.4824","0.0016","90","","117.32","0.008","90","","1171.6","0.4","295","2","295","2","","","","","","","","4","P 1 21 1","P 2yb","4","","4,6-Di-tert-butyl-2-({[4-(diethylamino)phenyl]imino}methyl)phenol","","- C25 H36 N2 O -","- C25 H36 N2 O -","- C50 H72 N4 O2 -","2","1","VM4022","Rani, C. Vidya; Mitu, L.; Chakkaravarthi, G.; Rajagopal, G.","4,6-Di-tert-butyl-2-({[4-(diethylamino)phenyl]imino}methyl)phenol","IUCrData","2017","2","4","x170572","","10.1107/S2414314617005727","","","0.71073","MoKα","","0.083","0.0619","","","0.1678","0.1893","","","","","","1.054","","","","has coordinates,has disorder,has Fobs","199284","2020-10-21","18:00:00","" "1546691","6.1657","0.0015","7.0875","0.0019","20.883","0.006","90","","90","","90","","912.6","0.4","173","2","173","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","2-Sulfanylidene-1,3-dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile","","- C7 N4 S3 -","- C7 N4 S3 -","- C28 N16 S12 -","4","1","WM4053","Tomura, Masaaki","2-Sulfanylidene-1,3-dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile","IUCrData","2017","2","7","x171023","","10.1107/S2414314617010239","","","0.71073","MoKα","","0.0463","0.0406","","","0.0975","0.103","","","","","","1.114","","","","has coordinates,has Fobs","211179","2020-10-21","18:00:00","" "1546692","14.9353","0.0005","15.0367","0.0005","19.4231","0.0007","90","","98.13","0.002","90","","4318.2","0.3","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","N-[(E)-(3-Methylbenzylidene)amino]-6-(morpholin-4-yl)-2-[2-(pyridin-2-yl)ethoxy]pyrimidin-4-amine","","- C23 H26 N6 O2 -","- C23 H26 N6 O2 -","- C184 H208 N48 O16 -","8","2","ZL4016","Morris, Patrick J.; Moore, Curtis; Thomas, Craig J.","Apilimod","IUCrData","2017","2","5","x170693","","10.1107/S2414314617006939","","","1.54178","CuKα","","0.0442","0.0379","","","0.0983","0.103","","","","","","1.041","","","","has coordinates,has Fobs","199286","2020-10-21","18:00:00","" "1546693","10.1174","0.0005","19.0567","0.0008","14.0387","0.0007","90","","105.254","0.004","90","","2611.4","0.2","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Ethyl 2-[9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl]acetate","","- C27 H32 Br N O5 -","- C27 H32 Br N O5 -","- C108 H128 Br4 N4 O20 -","4","1","HB4135","Mohamed, Shaaban K.; Dege, Necmi; Akkurt, Mehmet; Allah, Omyma A. Abd; Albayati, Mustafa R.","Ethyl 2-[9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl]acetate","IUCrData","2017","2","4","x170573","","10.1107/S2414314617005739","","","0.71073","MoKα","","0.087","0.0454","","","0.0922","0.1052","","","","","","0.967","","","","has coordinates,has disorder,has Fobs","199287","2020-10-21","18:00:00","" "1546694","26.3932","0.0005","26.3932","0.0005","24.827","0.0005","90","","90","","120","","14977.5","0.5","193","2","193","2","","","","","","","","4","R -3 :H","-R 3","148","","1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-b;2',3'-h]carbazole","","- C72 H80 N6 O9 -","- C72 H80 N6 O9 -","- C648 H720 N54 O81 -","9","0.5","","Wrobel, Norma; Witulski, Bernhard; Schollmeyer, Dieter; Detert, Heiner","1,4,9,12-Tetramethoxy-14-octyl-5,8-dihydrodiindolo[3,2-b;2',3'-h]carbazole with an unknown solvent","IUCrData","2017","2","3","x170462","","10.1107/S241431461700462X","","","0.71073","MoKα","","0.1707","0.0643","","","0.1765","0.2217","","","","","","0.846","","","","has coordinates,has disorder,has Fobs","199288","2020-10-21","18:00:00","" "1546695","10.5372","0.0004","10.5372","0.0004","29.971","0.0011","90","","90","","120","","2881.92","0.19","296","2","296","2","","","","","","","","5","P 61","P 61","169","","N-[(1aR,5aR,8R,9aR)-1,1-Dichloro-1a,5,5,7-tetramethyl-1a,2,3,4,5,5a,8,9-octahydro-1H-benzo[a]cyclopropa[b][7]annulen-8-yl]acetamide","","- C18 H27 Cl2 N O -","- C18 H27 Cl2 N O -","- C108 H162 Cl12 N6 O6 -","6","1","","Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Taourirte, Moha; Oukhrib, Abdelouahd; Berraho, Moha","N-[(1aR,5aR,8R,9aR)-1,1-Dichloro-1a,5,5,7-tetramethyl-1a,2,3,4,5,5a,8,9-octahydro-1H-benzo[a]cyclopropa[b][7]annulen-8-yl]acetamide","IUCrData","2017","2","4","x170492","","10.1107/S2414314617004928","","","0.71073","MoKα","","0.0464","0.0392","","","0.1016","0.1086","","","","","","1.077","","","","has coordinates,has Fobs","199289","2020-10-21","18:00:00","" "1546696","9.4118","0.0003","10.8934","0.0004","18.6996","0.0007","101.629","0.001","91.752","0.001","90.351","0.001","1876.83","0.12","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","4-{[5-Methyl-2-(propan-2-yl)phenoxy]methyl}-1-(4-nitrobenzyl)-1H-1,2,3-triazole","","- C20 H22 N4 O3 -","- C20 H22 N4 O3 -","- C80 H88 N16 O12 -","4","2","SJ4099","Sahbi, Azzeddine; Mague, Joel T.; Ben-Tama, Abdeslem; El Hadrami, El Mestafa; El Aroussi, Fatima; Ouzidan, Younes","4-{[5-Methyl-2-(propan-2-yl)phenoxy]methyl}-1-(4-nitrobenzyl)-1H-1,2,3-triazole","IUCrData","2017","2","4","x170516","","10.1107/S2414314617005168","","","1.54178","CuKα","","0.063","0.0492","","","0.1462","0.1969","","","","","","1.064","","","","has coordinates,has Fobs","199290","2020-10-21","18:00:00","" "1546697","12.9107","0.0007","17.872","0.0008","21.6094","0.0011","90","","95.0374","0.0016","90","","4966.9","0.4","193","2","193","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Hexaethylguanidinium tetrakis(trimethylsilylethynyl)borate diethyl ether monosolvate","","- C37 H76 B N3 O Si4 -","- C37 H76 B N3 O Si4 -","- C148 H304 B4 N12 O4 Si16 -","4","1","HB4136","Oberparleiter, Stefan; Laus, Gerhard; Gelbrich, Thomas; Wurst, Klaus; Kunze-Liebhäuser, Julia; Schottenberger, Herwig","Hexaethylguanidinium tetrakis(trimethylsilylethynyl)borate diethyl ether monosolvate","IUCrData","2017","2","5","x170724","","10.1107/S2414314617007246","","","0.71073","MoKα","","0.1089","0.0679","","","0.1721","0.1931","","","","","","1.002","","","","has coordinates,has disorder,has Fobs","199291","2020-10-21","18:00:00","" "1546698","7.7829","0.0003","7.4284","0.0003","21.9087","0.0007","90","","94.399","0.003","90","","1262.91","0.08","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","N'-[Bis(methylsulfanyl)methylidene]-2-methoxybenzohydrazide","","- C11 H14 N2 O2 S2 -","- C11 H14 N2 O2 S2 -","- C44 H56 N8 O8 S8 -","4","1","FF4015","Nath, Paras; Bharty, Manoj K.; Butcher, Ray J.; Jasinski, Jerry P.","N'-[Bis(methylsulfanyl)methylidene]-2-methoxybenzohydrazide","IUCrData","2017","2","4","x170489","","10.1107/S2414314617004898","","","1.54178","CuKα","","0.0486","0.046","","","0.1217","0.1247","","","","","","1.075","","","","has coordinates,has Fobs","199292","2020-10-21","18:00:00","" "1546699","8.4015","0.0006","9.0041","0.0006","9.1465","0.0007","114.214","0.003","101.275","0.004","90.978","0.003","615.19","0.08","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","1-(Prop-2-en-1-yl)-3-[(prop-2-en-1-yl)oxy]quinoxalin-2(1H)-one","","- C14 H14 N2 O2 -","- C14 H14 N2 O2 -","- C28 H28 N4 O4 -","2","1","SJ4106","El Bourakadi, Khadija; El Bakri, Youness; Sebhaoui, Jihad; Rayni, Ibtissam; Essassi, El Mokhtar; Mague, Joel T.","1-(Prop-2-en-1-yl)-3-[(prop-2-en-1-yl)oxy]quinoxalin-2(1H)-one","IUCrData","2017","2","5","x170656","","10.1107/S2414314617006563","","","1.54178","CuKα","","0.0459","0.0412","","","0.104","0.1122","","","","","","1.063","","","","has coordinates,has Fobs","199293","2020-10-21","18:00:00","" "1546700","7.2074","0.001","13.1851","0.0015","14.848","0.002","90","","102.505","0.014","90","","1377.5","0.3","295","2","295","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","5-Hydroxy-2-phenyl-7-(prop-2-yn-1-yloxy)-4H-chromen-4-one","","- C18 H12 O4 -","- C18 H12 O4 -","- C72 H48 O16 -","4","1","XU4026","Yang, Fan; Li, Yang; Zhou, Shu-Jing","5-Hydroxy-2-phenyl-7-(prop-2-yn-1-yloxy)-4H-chromen-4-one","IUCrData","2017","2","4","x170490","","10.1107/S2414314617004904","","","0.71073","MoKα","","0.0937","0.0469","","","0.0914","0.1109","","","","","","0.978","","","","has coordinates,has Fobs","199296","2020-10-21","18:00:00","" "1546701","6.767","0.005","6.817","0.005","15.864","0.005","90","","99.391","0.005","90","","722","0.8","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,4-Bis[(oxan-2-yl)oxy]benzene","","- C16 H22 O4 -","- C16 H22 O4 -","- C32 H44 O8 -","2","0.5","HB4130","Raj, Radhakrishnan Mohan; Lekha, Logu; Viswanathan, Vijayan; Velmurugan, Devadasan; Easwaramoorthy, Deivanayagam","1,4-Bis[(oxan-2-yl)oxy]benzene","IUCrData","2017","2","5","x170717","","10.1107/S2414314617007179","","","0.71073","MoKα","","0.0413","0.0326","","","0.0786","0.084","","","","","","1.094","","","","has coordinates,has Fobs","199297","2020-10-21","18:00:00","" "1546702","47.514","0.008","7.1015","0.0011","6.1289","0.001","90","","96.037","0.009","90","","2056.5","0.6","100","2","100","2","","","","","","","","4","C 1 c 1","C -2yc","9","","2-{(E)-[(4-Anilinophenyl)imino]methyl}-4-[(E)-(4-methoxyphenyl)diazenyl]phenol","","- C26 H22 N4 O2 -","- C26 H22 N4 O2 -","- C104 H88 N16 O8 -","4","1","SU4134","Faizi, Md. Serajul Haque; Dege, Necmi; Goleva, Kateryna","2-{(E)-[(4-Anilinophenyl)imino]methyl}-4-[(E)-(4-methoxyphenyl)diazenyl]phenol","IUCrData","2017","2","4","x170548","","10.1107/S241431461700548X","","","0.71073","MoKα","","0.0722","0.0426","","","0.0821","0.0919","","","","","","1.005","","","","has coordinates,has Fobs","199298","2020-10-21","18:00:00","" "1546703","4.8462","0.001","7.8042","0.0016","30.996","0.006","90","","90","","90","","1172.3","0.4","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","4-(2,4,6-Trimethylphenyl)butan-2-one","","- C13 H18 O -","- C13 H18 O -","- C52 H72 O4 -","4","1","","Zhang, Lang-Jing; Kou, Jun-Feng; Liu, Feng-Yi","4-(2,4,6-Trimethylphenyl)butan-2-one","IUCrData","2017","2","5","x170675","","10.1107/S2414314617006757","","","0.71073","MoKα","","0.131","0.0806","","","0.148","0.1684","","","","","","1.085","","","","has coordinates,has Fobs","199299","2020-10-21","18:00:00","" "1546704","8.7148","0.0009","13.5652","0.0017","14.7832","0.0019","91.562","0.005","96.341","0.004","103.776","0.004","1684.4","0.4","200","2","200","","","","","","","","","4","P -1","-P 1","2","","5,7-Dimethyl-1H-indole-2,3-dione","","- C10 H9 N O2 -","- C10 H9 N O2 -","- C80 H72 N8 O16 -","8","4","HB4133","Perez, Matthew F.; Desikan, Vasumathi; Golen, James A.; Manke, David R.","5,7-Dimethyl-1H-indole-2,3-dione","IUCrData","2017","2","3","x170444","","10.1107/S2414314617004448","","","0.71073","MoKα","","0.0885","0.0626","","","0.1701","0.1886","","","","","","1.103","","","","has coordinates,has Fobs","199300","2020-10-21","18:00:00","" "1546705","33.2932","0.001","7.9284","0.0002","5.7903","0.0002","90","","90","","90","","1528.42","0.08","100","","100","0.1","","","","","","","","4","P c a 21","P 2c -2ac","29","","Biphenyl-4-yl 4-methylbenzenesulfonate","","- C19 H16 O3 S -","- C19 H16 O3 S -","- C76 H64 O12 S4 -","4","1","BT4056","Olszowy, Aleksandra; Siodłak, Dawid; Zarychta, Bartosz","Biphenyl-4-yl 4-methylbenzenesulfonate","IUCrData","2017","2","7","x170982","","10.1107/S2414314617009828","","","0.71073","MoKα","","0.0315","0.0255","","","0.0557","0.057","","","","","","0.983","","","","has coordinates,has Fobs","199301","2020-10-21","18:00:00","" "1546706","13.269","0.0006","15.6721","0.0007","7.2136","0.0003","90","","99.029","0.002","90","","1481.5","0.11","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-(3-Bromo-5-nitro-1H-indazol-1-yl)-1-phenylethanone","","- C15 H10 Br N3 O3 -","- C15 H10 Br N3 O3 -","- C60 H40 Br4 N12 O12 -","4","1","ZP4013","Boulhaoua, Mohammed; Benchidmi, Mohammed; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen","2-(3-Bromo-5-nitro-1H-indazol-1-yl)-1-phenylethanone","IUCrData","2017","2","4","x170559","","10.1107/S2414314617005594","","","0.71073","MoKα","","0.0602","0.0378","","","0.0923","0.1023","","","","","","1.046","","","","has coordinates,has Fobs","199302","2020-10-21","18:00:00","" "1546707","22.1001","0.0008","6.7624","0.0002","24.5714","0.0007","90","","104.835","0.003","90","","3549.8","0.2","100","2","100","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","(E)-2-Phenyl-4-styryl-2,3-dihydro-1H-1,5-benzodiazepine hemihydrate","","- C23 H21 N2 O0.5 -","- C23 H21 N2 O0.5 -","- C184 H168 N16 O4 -","8","1","","Loughzail, Mohamed; Adardour, Mohamed; Dahaoui, Slimane; Baouid, Abdesselam","(E)-2-Phenyl-4-styryl-2,3-dihydro-1H-1,5-benzodiazepine hemihydrate","IUCrData","2017","2","7","x171070","","10.1107/S2414314617010707","","","1.54184","CuKα","","0.0741","0.0579","","","0.1538","0.1718","","","","","","1.07","","","","has coordinates,has Fobs","199303","2020-10-21","18:00:00","" "1546708","25.6622","0.0008","8.7731","0.0003","10.3928","0.0003","90","","101.847","0.001","90","","2289.96","0.13","150","2","150","2","","","","","","","","4","C 1 2 1","C 2y","5","","1-[(1-{[(1S,2R,6R,8R,9S)-4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1H-indole-2,3-dione","","- C23 H26 N4 O7 -","- C23 H26 N4 O7 -","- C92 H104 N16 O28 -","4","1","BT4048","Qachchachi, Fatima-Zahrae; Mague, Joel T.; Kandri Rodi, Youssef; Haoudi, Amal; Ben-Tama, Abdeslem; Essassi, El Mokhtar","1-[(1-{[(1S,2R,6R,8R,9S)-4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1H-indole-2,3-dione","IUCrData","2017","2","5","x170670","","10.1107/S2414314617006708","","","1.54178","CuKα","","0.0257","0.0249","","","0.0634","0.0641","","","","","","1.024","","","","has coordinates,has Fobs","199304","2020-10-21","18:00:00","" "1546709","8.7749","0.0007","9.9403","0.0007","10.4475","0.0008","76.03","0.006","66.511","0.007","85.843","0.006","810.76","0.12","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","4-Benzyl-6-bromo-2-(4-chlorophenyl)-4H-imidazo[4,5-b]pyridine","","- C19 H13 Br Cl N3 -","- C19 H13 Br Cl N3 -","- C38 H26 Br2 Cl2 N6 -","2","1","VM4023","Bourichi, Selma; Kandri Rodi, Youssef; Jasinski, Jerry P.; Kaur, Manpreet; Ouzidan, Younes; Essassi, El Mokhtar","4-Benzyl-6-bromo-2-(4-chlorophenyl)-4H-imidazo[4,5-b]pyridine","IUCrData","2017","2","6","x170899","","10.1107/S2414314617008999","","","1.54184","CuKα","","0.0517","0.0443","","","0.1162","0.1244","","","","","","1.04","","","","has coordinates,has Fobs","199305","2020-10-21","18:00:00","" "1546710","17.9752","0.0008","17.4403","0.0008","9.2472","0.0004","90","","102.892","0.001","90","","2825.9","0.2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-(2-Oxo-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-1-yl)acetic acid","","- C17 H14 N2 O3 -","- C17 H14 N2 O3 -","- C136 H112 N16 O24 -","8","2","BV4007","Essaghouani, Abdelhanine; Boulhaoua, Mohammed; El Hafi, Mohamed; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.","2-(2-Oxo-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-1-yl)acetic acid","IUCrData","2017","2","1","x170120","","10.1107/S2414314617001201","","","0.71073","MoKα","","0.0624","0.0478","","","0.1353","0.1455","","","","","","1.109","","","","has coordinates,has Fobs","199306","2020-10-21","18:00:00","" "1546711","7.37174","0.00013","12.5726","0.0003","26.4454","0.0005","90","","90","","90","","2451.01","0.09","93","","93","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","2-(Pyridin-2-yl)pyridinium trifluoromethanesulfonate","","- C11 H9 F3 N2 O3 S -","- C11 H9 F3 N2 O3 S -","- C88 H72 F24 N16 O24 S8 -","8","1","","Abe, Ryosuke; Takase, Tsugiko; Oyama, Dai","2-(Pyridin-2-yl)pyridinium trifluoromethanesulfonate","IUCrData","2017","2","5","x170689","","10.1107/S2414314617006897","","","0.71075","MoKα","","","0.0284","","","","0.0772","","","","","","1.036","","","","has coordinates,has Fobs","199307","2020-10-21","18:00:00","" "1546712","13.9863","0.0005","7.8783","0.0003","18.5549","0.0007","90","","100.786","0.001","90","","2008.41","0.13","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-(3-Bromo-6-nitro-1H-indazol-1-yl)ethan-1-one","","- C9 H6 Br N3 O3 -","- C9 H6 Br N3 O3 -","- C72 H48 Br8 N24 O24 -","8","2","FF4017","Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; Minnih, Mohamed Said; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.","1-(3-Bromo-6-nitro-1H-indazol-1-yl)ethan-1-one","IUCrData","2017","2","5","x170660","","10.1107/S2414314617006605","","","0.71073","MoKα","","0.03","0.0233","","","0.0598","0.0615","","","","","","1.087","","","","has coordinates,has Fobs","199308","2020-10-21","18:00:00","" "1546713","11.3277","0.0003","12.3257","0.0003","15.5274","0.0004","112.59","0.0006","90.7806","0.0007","92.9221","0.0007","1997.74","0.09","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","1,1'-(Diphosphene-1,2-diyl)bis(2,2,6,6-tetramethylpiperidine)","","- C18 H36 N2 P2 -","- C18 H36 N2 P2 -","- C72 H144 N8 P8 -","4","2","RZ4017","Höhne, Martha; Spannenberg, Anke; Müller, Bernd H.; Rosenthal, Uwe","1,1'-(Diphosphene-1,2-diyl)bis(2,2,6,6-tetramethylpiperidine)","IUCrData","2017","2","6","x170903","","10.1107/S2414314617009038","","","0.71073","MoKα","","0.0481","0.035","","","0.0874","0.0949","","","","","","1.034","","","","has coordinates,has Fobs","199309","2020-10-21","18:00:00","" "1546714","6.0108","0.0005","7.9243","0.0006","19.8388","0.0016","90","","94.271","0.004","90","","942.33","0.13","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(2E)-3-Phenylprop-2-en-1-yl thiocyanate","","- C10 H9 N S -","- C10 H9 N S -","- C40 H36 N4 S4 -","4","1","HB4134","Khan, Ezzat; Shahzad, Adnan; Tahir, M. Nawaz; Ateeq, Muhammad","(2E)-3-Phenylprop-2-en-1-yl thiocyanate","IUCrData","2017","2","4","x170549","","10.1107/S2414314617005491","","","0.71073","MoKα","","0.063","0.0426","","","0.1007","0.112","","","","","","1.047","","","","has coordinates,has Fobs","199310","2020-10-21","18:00:00","" "1546715","13.3937","0.0008","8.9106","0.0004","13.394","0.0007","90","","99.765","0.005","90","","1575.36","0.15","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(Z)-2-(2-Chlorobenzylidene)-4-(prop-2-ynyl)-2H-1,4-benzothiazin-3(4H)-one","","- C18 H12 Cl N O S -","- C18 H12 Cl N O S -","- C72 H48 Cl4 N4 O4 S4 -","4","1","SJ4119","Sebbar, Nada Kheira; Ellouz, Mohamed; Ouzidan, Younes; Kaur, Manpreet; Essassi, El Mokhtar; Jasinski, Jerry P.","(Z)-2-(2-Chlorobenzylidene)-4-(prop-2-ynyl)-2H-1,4-benzothiazin-3(4H)-one","IUCrData","2017","2","6","x170889","","10.1107/S2414314617008896","","","1.54184","CuKα","","0.0579","0.0488","","","0.1303","0.1376","","","","","","1.025","","","","has coordinates,has Fobs","199311","2020-10-21","18:00:00","" "1546716","7.8066","0.0002","8.9238","0.0002","11.9303","0.0003","106.583","0.002","94.701","0.002","111.358","0.002","725.58","0.04","100","","100","0.1","","","","","","","","4","P -1","-P 1","2","","3,5-Dimethoxyphenyl 4-methylbenzenesulfonate","","- C15 H16 O5 S -","- C15 H16 O5 S -","- C30 H32 O10 S2 -","2","1","BT4054","Olszowy, Aleksandra; Siodłak, Dawid; Zarychta, Bartosz","3,5-Dimethoxyphenyl 4-methylbenzenesulfonate","IUCrData","2017","2","7","x170980","","10.1107/S2414314617009804","","","0.71073","MoKα","","0.0366","0.0286","","","0.0749","0.0768","","","","","","1.051","","","","has coordinates,has Fobs","199312","2020-10-21","18:00:00","" "1546717","9.894","0.0003","10.1125","0.0002","24.8655","0.0007","90","","95.096","0.001","90","","2478.04","0.11","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Dibenzyl({1-[(4-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine","","- C28 H29 N5 O -","- C28 H29 N5 O -","- C112 H116 N20 O4 -","4","1","SJ4117","Boukhssas, Salaheddine; Aouine, Younas; Faraj, Hassane; Alami, Anouar; El Hallaoui, Abdelilah; Zouihri, Hafid","Dibenzyl({1-[(4-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine","IUCrData","2017","2","6","x170860","","10.1107/S2414314617008604","","","0.71073","MoKα","","0.0439","0.0364","","","0.0979","0.1016","","","","","","1.059","","","","has coordinates,has Fobs","199313","2020-10-21","18:00:00","" "1546718","15.6744","0.0012","6.9475","0.0005","11.988","0.0008","90","","90","","90","","1305.47","0.16","173","2","173","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","2-Isopropyl-4,7-dimethyl-1-nitronaphthalene","","- C15 H17 N O2 -","- C15 H17 N O2 -","- C60 H68 N4 O8 -","4","0.5","","Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Mazoir, Noureddine; Daran, Jean-Claude; Berraho, Moha","2-Isopropyl-4,7-dimethyl-1-nitronaphthalene","IUCrData","2017","2","4","x170584","","10.1107/S2414314617005843","","","0.71073","MoKα","","0.0468","0.0401","","","0.1033","0.11","","","","","","1.063","","","","has coordinates,has Fobs","199314","2020-10-21","18:00:00","" "1546719","11.946","0.0001","13.218","0.0002","17.434","0.0002","109.348","0.001","96.35","0.001","98.881","0.002","2527.33","0.06","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","Bis(4,6-di-tert-butyl-2-{N-[4-(diethylamino)phenyl]carboximidoyl}phenolato)cobalt(II)","","- C50 H70 Co N4 O2 -","- C50 H70 Co N4 O2 -","- C100 H140 Co2 N8 O4 -","2","1","RZ4015","Rani, C.Vidya; Mitu, L.; Chakkaravarthi, G.; Rajagopal, G.","Bis(4,6-di-tert-butyl-2-{N-[4-(diethylamino)phenyl]carboximidoyl}phenolato)cobalt(II)","IUCrData","2017","2","6","","","10.1107/S2414314617007842","","","0.71073","MoKα","","0.0692","0.0492","","","0.1375","0.1464","","","","","","1.116","","","","has coordinates,has disorder,has Fobs","199315","2020-10-21","18:00:00","" "1546720","12.2269","0.0004","6.7034","0.0003","14.0817","0.0005","90","","90","","90","","1154.16","0.08","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","","Ethyl 1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate","","- C13 H13 N O3 -","- C13 H13 N O3 -","- C52 H52 N4 O12 -","4","0.5","SJ4124","Filali Baba, Yassir; Kandri Rodi, Youssef; Hayani, Sonia; Jasinski, Jerry P.; Kaur, Manpreet; Essassi, El Mokhtar","Ethyl 1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate","IUCrData","2017","2","6","x170917","","10.1107/S2414314617009178","","","1.54184","CuKα","","0.0503","0.0419","","","0.1125","0.1189","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","199316","2020-10-21","18:00:00","" "1546721","8.5041","0.0005","8.6959","0.0005","12.5024","0.0008","71.002","0.001","88.165","0.001","72.572","0.001","831.87","0.09","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","Ethyl 2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetate","","- C19 H18 N2 O4 -","- C19 H18 N2 O4 -","- C38 H36 N4 O8 -","2","1","SJ4081","Ramli, Youssef; Akrad, Rachida; Guerrab, Walid; Taoufik, Jamal; Ansar, Mhamed; Mague, Joel T.","Ethyl 2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetate","IUCrData","2017","2","1","x170098","","10.1107/S2414314617000980","","","0.71073","MoKα","","0.0679","0.0467","","","0.1145","0.1302","","","","","","1.057","","","","has coordinates,has Fobs","199317","2020-10-21","18:00:00","" "1546722","14.201","0.003","7.3285","0.0012","12.974","0.004","90","","105.89","0.02","90","","1298.6","0.5","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Chloro-2-nitro-1-(2-phenylethyl)benzene","","- C14 H12 Cl N O2 -","- C14 H12 Cl N O2 -","- C56 H48 Cl4 N4 O8 -","4","1","HB4131","Manjunath, N. K.; Nabil Najib, A. A.; Nagendra, P.; Siddaraju, B. P; Swamy, M. T.; Byrappa, K.; Madan Kumar, S.","4-Chloro-2-nitro-1-(2-phenylethyl)benzene","IUCrData","2017","2","4","x170547","","10.1107/S2414314617005478","","","0.71073","MoKα","","0.124","0.0698","","","0.1766","0.2198","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","199318","2020-10-21","18:00:00","" "1546723","7.5018","0.0003","7.6661","0.0003","21.4332","0.0009","93.743","0.001","94.776","0.001","106.197","0.001","1174.52","0.08","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","6-Amino-3,4-dimethyl-1,2,4-triazin-1-ium 2-anilinobenzoate‒3-amino-5,6-dimethyl-1,2,4-triazine (1/1)","","- C23 H27 N9 O2 -","- C23 H27 N9 O2 -","- C46 H54 N18 O4 -","2","1","SU4153","Sangeetha, Ramalingam; Balasubramani, Kasthuri; Thanigaimani, Kaliyaperumal; Razak, Ibrahim Abdul","6-Amino-3,4-dimethyl-1,2,4-triazin-1-ium 2-anilinobenzoate‒3-amino-5,6-dimethyl-1,2,4-triazine (1/1)","IUCrData","2017","2","6","x170829","","10.1107/S241431461700829X","","","0.71073","MoKα","","0.0628","0.0452","","","0.1222","0.1329","","","","","","1.044","","","","has coordinates,has Fobs","199319","2020-10-21","18:00:00","" "1546724","13.267","0.007","5.105","0.0018","18.866","0.009","90","","109.67","0.02","90","","1203.2","1","173","2","173","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(4-Chlorophenyl)-3-hydroxy-4H-chromen-4-one","","- C15 H9 Cl O3 -","- C15 H9 Cl O3 -","- C60 H36 Cl4 O12 -","4","1","ZL4017","Zingales, Sarah; Padgett, Clifford","2-(4-Chlorophenyl)-3-hydroxy-4H-chromen-4-one","IUCrData","2017","2","7","x170996","","10.1107/S2414314617009968","","","0.71073","MoKα","","0.103","0.0593","","","0.1258","0.1482","","","","","","1.031","","","","has coordinates","199320","2020-10-21","18:00:00","" "1546725","9.4087","0.0005","15.5422","0.0007","14.6143","0.0007","90","","91.077","0.001","90","","2136.7","0.18","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Methyl (6R*,6aR*,12bR*)-2,4-dimethyl-6-(2-methylphenyl)-1,3-dioxo-2,3,4,6a,7,12b-hexahydro-1H,6H-chromeno[4',3':4,5]pyrano[2,3-d]pyrimidine-6a-carboxylate","","- C25 H24 N2 O6 -","- C25 H24 N2 O6 -","- C100 H96 N8 O24 -","4","1","","Gomathi, S.; Dravida Thendral, Era; Sivakumar, G.; Sabari, V.; Usha, G.","Methyl (6R*,6aR*,12bR*)-2,4-dimethyl-6-(2-methylphenyl)-1,3-dioxo-2,3,4,6a,7,12b-hexahydro-1H,6H-chromeno[4',3':4,5]pyrano[2,3-d]pyrimidine-6a-carboxylate","IUCrData","2017","2","6","x170812","","10.1107/S2414314617008124","","","0.71073","MoKα","","0.0659","0.0482","","","0.1315","0.1463","","","","","","1.052","","","","has coordinates,has Fobs","199321","2020-10-21","18:00:00","" "1546726","6.8521","0.0004","23.1503","0.0013","15.0422","0.0008","90","","99.365","0.001","90","","2354.3","0.2","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-(2-Hydroxy-4-methoxyphenyl)-N-(2-methoxyphenyl)-5-(naphthalen-1-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide","","- C28 H25 N3 O3 S -","- C28 H25 N3 O3 S -","- C112 H100 N12 O12 S4 -","4","1","HB4146","Ahn, Seunghyun; Lim, Yoongho; Sung, Jiha; Koh, Dongsoo","3-(2-Hydroxy-4-methoxyphenyl)-N-(2-methoxyphenyl)-5-(naphthalen-1-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide","IUCrData","2017","2","5","x170732","","10.1107/S2414314617007325","","","0.71073","MoKα","","0.0988","0.0479","","","0.117","0.1465","","","","","","0.959","","","","has coordinates,has Fobs","199322","2020-10-21","18:00:00","" "1546727","11.5598","0.0003","13.3787","0.0004","17.3035","0.0005","111.756","0.001","96.694","0.002","98.293","0.001","2417.01","0.12","295","2","295","2","","","","","","","","5","P -1","-P 1","2","Bis{N-[(4-dimethylamino)phenyl]-3,5-di-tert-butylsalicylaldiminato}cobalt(II)","Bis(2,4-di-tert-butyl-6-{N-[4-(dimethylamino)phenyl]\ carboximidoyl}phenolato)cobalt(II)","","- C46 H62 Co N4 O2 -","- C46 H62 Co N4 O2 -","- C92 H124 Co2 N8 O4 -","2","1","RZ4012","Rani, C. Vidya; Mitu, L.; Chakkaravarthi, G.; Rajagopal, G.","Bis{3,5-di-tert-butyl-N-[(4-dimethylamino)phenyl]salicylaldiminato}cobalt(II)","IUCrData","2017","2","4","x170525","","10.1107/S2414314617005259","","","0.71073","MoKα","","0.0878","0.0578","","","0.1634","0.175","","","","","","1.066","","","","has coordinates,has disorder,has Fobs","199323","2020-10-21","18:00:00","" "1546728","14.152","0.002","9.8983","0.0016","15.9939","0.0019","90","","90","","90","","2240.4","0.5","173","2","173","2","","","","","","","","4","P n a 21","P 2c -2n","33","MeN(CH~2~CMe~2~OH)~2~","1-[(2-Hydroxy-2-methylpropyl)methylamino]-2-methylpropan-2-ol","","- C9 H21 N O2 -","- C9 H21 N O2 -","- C72 H168 N8 O16 -","8","2","BT4050","Lutter, Michael; Gock, Vinusuya; Jurkschat, Klaus","The amino alcohol MeN(CH~2~CMe~2~OH)~2~","IUCrData","2017","2","6","x170799","","10.1107/S2414314617007994","","","0.71073","MoKα","","0.1212","0.0391","","","0.0413","0.045","","","","","","0.8","","","","has coordinates,has Fobs","199324","2020-10-21","18:00:00","" "1546729","14.5077","0.001","7.9149","0.0004","14.8297","0.0008","90","","106.803","0.007","90","","1630.15","0.18","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(1R,2R,7S,8R,9R)-N-(2-Hydroxy-2,6,6,9-tetramethyl-12-oxatricyclo[7.2.1.0^1,7^]dodecan-8-yl)acetamide","","- C17 H29 N O3 -","- C17 H29 N O3 -","- C68 H116 N4 O12 -","4","2","","Benharref, Amed; Ait Elhad, Mustapha; Mazoir, Noureddine; Daran, Jean-Claude; Oukhrib, Abdelouahd; Berraho, Moha","(1R,2R,7S,8R,9R)-N-(2-Hydroxy-2,6,6,9-tetramethyl-12-oxatricyclo[7.2.1.0^1,7^]dodecan-8-yl)acetamide","IUCrData","2017","2","7","x170970","","10.1107/S2414314617009701","","","0.71073","MoKα","","0.0938","0.0552","","","0.1022","0.1145","","","","","","0.99","","","","has coordinates,has Fobs","199325","2020-10-21","18:00:00","" "1546730","7.425","0.001","9.952","0.002","24.359","0.004","85.076","0.005","83.431","0.005","88.72","0.005","1781.4","0.5","193","2","193","2","","","","","","","","5","P -1","-P 1","2","","3-(1H,1H,2H,2H-Perfluorooctyl)-1-vinyl-4-imidazoline-2-thione","","- C13 H9 F13 N2 S -","- C13 H9 F13 N2 S -","- C52 H36 F52 N8 S4 -","4","2","SJ4108","Partl, Gabriel; Laus, Gerhard; Gelbrich, Thomas; Wurst, Klaus; Huppertz, Hubert; Schottenberger, Herwig","3-(1H,1H,2H,2H-Perfluorooctyl)-1-vinyl-4-imidazoline-2-thione","IUCrData","2017","2","5","x170648","","10.1107/S2414314617006484","","","0.71073","MoKα","","0.0885","0.0665","","","0.1609","0.1759","","","","","","0.988","","","","has coordinates,has disorder,has Fobs","199326","2020-10-21","18:00:00","" "1546731","6.1921","0.0008","9.9443","0.0013","10.3761","0.0012","114.71","0.009","102.121","0.01","92.239","0.011","561.66","0.13","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","Di-μ-chlorido-bis[bis(tetrahydrothiophene-κS)silver(I)]","","- C16 H32 Ag2 Cl2 S4 -","- C16 H32 Ag2 Cl2 S4 -","- C16 H32 Ag2 Cl2 S4 -","1","0.5","BT4051","Liebing, Phil","Di-μ-chlorido-bis[bis(tetrahydrothiophene-κS)silver(I)]","IUCrData","2017","2","6","x170921","","10.1107/S241431461700921X","","","0.71073","MoKα","","0.0694","0.05","","","0.1208","0.1251","","","","","","0.875","","","","has coordinates,has Fobs","199327","2020-10-21","18:00:00","" "1546732","12.2974","0.0004","13.7295","0.0004","14.8952","0.0005","90","","90","","90","","2514.86","0.14","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(2E)-N-Methyl-2-[1-(4-methylcyclohex-3-en-1-yl)ethylidene]hydrazinecarbothioamide","","- C11 H19 N3 S -","- C11 H19 N3 S -","- C88 H152 N24 S8 -","8","2","SJ4102","Fawzi, Mourad; Auhmani, Aziz; Ait Itto, Moulay Youssef; Riahi, Abdelkhalek; Chevreux, Sylviane; Ketatni, El Mostafa","(2E)-N-Methyl-2-[1-(4-methylcyclohex-3-en-1-yl)ethylidene]hydrazinecarbothioamide","IUCrData","2017","2","4","x170513","","10.1107/S2414314617005132","","","1.54178","CuKα","","0.0286","0.0278","","","0.0696","0.0703","","","","","","1.042","","","","has coordinates,has disorder,has Fobs","199328","2020-10-21","18:00:00","" "1546739","3.7592","0.0009","6.7317","0.0013","25.29","0.005","90","","93.106","0.014","90","","639","0.2","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","5-Methylpyrazine-2-carboxamide","","- C6 H7 N3 O -","- C6 H7 N3 O -","- C24 H28 N12 O4 -","4","1","SU4158","Rillema, D. Paul; Senaratne, Nilmini K.; Moore, Curtis; KomReddy, Venugopal","5-Methylpyrazine-2-carboxamide","IUCrData","2017","2","7","x171090","","10.1107/S2414314617010902","","","0.71073","MoKα","","0.0713","0.0425","","","0.0922","0.1041","","","","","","1.032","","","","has coordinates,has Fobs","199410","2020-10-21","18:00:00","" "1546740","6.9549","0.0005","11.6778","0.0009","12.2165","0.0009","90","","90","","90","","992.2","0.13","298","2","298","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","5-Nitro-1-(prop-2-en-1-yl)-1H-indazole","","- C10 H9 N3 O2 -","- C10 H9 N3 O2 -","- C40 H36 N12 O8 -","4","1","BH4025","Boulhaoua, Mohammed; Essaghouani, Abdelhanine; Lahmidi, Sanae; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.","5-Nitro-1-(prop-2-en-1-yl)-1H-indazole","IUCrData","2017","2","7","x171091","","10.1107/S2414314617010914","","","1.54178","CuKα","","0.0365","0.0344","","","0.0954","0.0984","","","","","","1.054","","","","has coordinates,has disorder,has Fobs","199411","2020-10-21","18:00:00","" "1546747","16.4374","0.0009","6.2657","0.0002","12.5689","0.0006","90","","120.523","0.007","90","","1115.11","0.12","100","0.1","100","0.1","","","","","","","","6","C 1 c 1","C -2yc","9","","2,2-Difluoro-3-(4-fluorophenyl)-2H-benzo[e][1,3,2]oxazaborinin-3-ium-2-uide","","- C13 H9 B F3 N O -","- C13 H9 B F3 N O -","- C52 H36 B4 F12 N4 O4 -","4","1","BT4059","Dziuk, Błażej; Ośmiałowski, Borys; Zakrzewska, Anna; Ejsmont, Krzysztof; Zarychta, Bartosz","2,2-Difluoro-3-(4-fluorophenyl)-2H-benzo[e][1,3,2]oxazaborinin-3-ium-2-uide","IUCrData","2017","2","8","x171109","","10.1107/S2414314617011099","","","0.71073","MoKα","","0.029","0.027","","","0.0673","0.0681","","","","","","1.014","","","","has coordinates,has Fobs","199461","2020-10-21","18:00:00","" "1546748","15.8203","0.0017","6.8156","0.0007","8.7275","0.0008","90","","90","","90","","941.04","0.16","296","2","296","2","","","","","","","","4","P n m a","-P 2ac 2n","62","benzylammonium nitrate","4-Methoxybenzylammonium nitrate","","- C8 H12 N2 O4 -","- C8 H12 N2 O4 -","- C32 H48 N8 O16 -","4","0.5","BH4027","Umarani, P.; Thiruvalluvar, A.; Ramachandra Raja, C.","4-Methoxybenzylammonium nitrate","IUCrData","2017","2","8","x171114","","10.1107/S2414314617011142","","","0.71073","MoKα","","0.0737","0.0401","","","0.1065","0.131","","","","","","1.062","","","","has coordinates,has Fobs","199462","2020-10-21","18:00:00","" "1546772","9.9684","0.0007","7.8695","0.0006","16.6927","0.001","90","","106.097","0.007","90","","1258.14","0.16","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Dimethyl (7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)phosphonate","","- C12 H13 O6 P -","- C12 H13 O6 P -","- C48 H52 O24 P4 -","4","1","HB4160","Li, Yunfei; Xiao, Yongmei; Zhang, Xinchi; Yang, Liangru; Yuan, Jinwei; Mao, Pu","Dimethyl (7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)phosphonate","IUCrData","2017","2","8","x171119","","10.1107/S2414314617011191","","","0.71073","MoKα","","0.1238","0.0578","","","0.1372","0.1725","","","","","","1.011","","","","has coordinates,has disorder,has Fobs","199673","2020-10-21","18:00:00","" "1546773","13.7056","0.0003","10.6494","0.0002","14.9163","0.0003","90","","91.744","0.002","90","","2176.12","0.08","150","0.1","150","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Diethyl (1-benzyl-4-phenyl-3-trifluoromethyl-1H-pyrrol-2-yl)phosphonate","","- C22 H23 F3 N O3 P -","- C22 H23 F3 N O3 P -","- C88 H92 F12 N4 O12 P4 -","4","1","HB4162","Jezuita, Anna; Cal, Dariusz; Zagórski, Piotr; Ejsmont, Krzysztof; Zarychta, Bartosz","Diethyl (1-benzyl-4-phenyl-3-trifluoromethyl-1H-pyrrol-2-yl)phosphonate","IUCrData","2017","2","8","x171122","","10.1107/S2414314617011221","","","0.71073","MoKα","","0.0436","0.0309","","","0.0763","0.0786","","","","","","0.979","","","","has coordinates,has Fobs","199674","2020-10-21","18:00:00","" "1546774","9.6529","0.0004","17.7072","0.0005","10.4833","0.0004","90","","114.106","0.004","90","","1635.6","0.12","100","0.1","100","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","2-[4-(Dimethylamino)phenyl]-3,3-difluoro-3H-naphtho[1,2-e][1,3,2]oxazaborinin-2-ium-3-uide","","","- C19 H17 B F2 N2 O -","- C19 H17 B F2 N2 O -","- C76 H68 B4 F8 N8 O4 -","4","1","BX4006","Dziuk, Błażej; Ośmiałowski, Borys; Skotnicka, Agnieszka; Ejsmont, Krzysztof; Zarychta, Bartosz","2-[4-(Dimethylamino)phenyl]-3,3-difluoro-3H-naphtho[1,2-e][1,3,2]oxazaborinin-2-ium-3-uide","IUCrData","2017","2","8","x171141","","10.1107/S2414314617011415","","","0.71073","MoKα","","0.043","0.0308","","","0.0778","0.0803","","","","","","0.98","","","","has coordinates,has Fobs","199675","2020-10-21","18:00:00","" "1546782","9.3432","0.0006","10.4314","0.0008","18.0901","0.0014","90","","90","","90","","1763.1","0.2","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Methyl (2R)-2-benzamido-2-{[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino}acetate","","- C19 H20 N2 O5 -","- C19 H20 N2 O5 -","- C76 H80 N8 O20 -","4","1","SJ4129","Karai, Oumaima; Aouine, Younas; Faraj, Hassane; Alami, Anouar; El Hallaoui, Abdelilah; Zouihri, Hafid","Methyl (2R)-2-benzamido-2-{[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino}acetate","IUCrData","2017","2","8","x171155","","10.1107/S2414314617011555","","","0.71073","MoKα","","0.0298","0.0268","","","0.0621","0.0645","","","","","","1.037","","","","has coordinates,has Fobs","199734","2020-10-21","18:00:00","" "1546784","11.1344","0.0006","12.0889","0.0005","12.4679","0.0006","89.171","0.003","79.125","0.003","84.202","0.003","1639.62","0.14","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","(R*)-1-Benzyl-3-(2-hydroxyphenyl)indoline-2-one","","- C21 H17 N O2 -","- C21 H17 N O2 -","- C84 H68 N4 O8 -","4","2","","Bargavi, Srinivasan; Gouthaman, Siddan; Sugunnalakshmi, Madurai; Lakshmi, Srinivasakannan","(R*)-1-Benzyl-3-(2-hydroxyphenyl)indoline-2-one","IUCrData","2017","2","8","x171164","","10.1107/S2414314617011646","","","0.71073","MoKα","","0.0969","0.0528","","","0.1495","0.1965","","","","","","1.02","","","","has coordinates,has Fobs","199796","2020-10-21","18:00:00","" "1546791","18.1884","0.001","13.5886","0.0007","18.3224","0.001","90","","94.711","0.002","90","","4513.2","0.4","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(Thiocyanato-κS)tris(triphenylphosphane-κP)silver(I)","","- C55 H45 Ag N P3 S -","- C55 H45 Ag N P3 S -","- C220 H180 Ag4 N4 P12 S4 -","4","1","TK4035","Nimthong-Roldán, Arunpatcha; Sripa, Paramee; Romyen, Monpariya; Wattanakanjana, Yupa","(Thiocyanato-κS)tris(triphenylphosphane-κP)silver(I)","IUCrData","2017","2","8","x171185","","10.1107/S2414314617011853","","","0.71073","MoKα","","0.0321","0.0274","","","0.0646","0.068","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","199879","2020-10-21","18:00:00","" "1546921","4.7434","0.0005","6.8568","0.0008","15.0374","0.0015","100.88","0.009","92.184","0.008","103.053","0.009","466.21","0.09","200","1","200","1","","","","","","","","5","P -1","-P 1","2","","Ammonium hydrogen bis[(3-chloro-2-methylphenoxy)acetate]","","- C18 H21 Cl2 N O6 -","- C18 H21 Cl2 N O6 -","- C18 H21 Cl2 N O6 -","1","0.5","BH4026","Smith, Graham","Ammonium hydrogen bis[(3-chloro-2-methylphenoxy)acetate]","IUCrData","2017","2","8","x171223","","10.1107/S2414314617012238","","","0.71073","MoKα","","0.0708","0.0516","","","0.104","0.1132","","","","","","1.046","","","","has coordinates,has Fobs","200065","2020-10-21","18:00:00","" "1546922","30.5325","0.0014","4.8966","0.0002","11.8973","0.0005","90","","99.067","0.002","90","","1756.49","0.13","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","4-Methylbenzylammonium chloride hemihydrate","","- C8 H13 Cl N O0.5 -","- C8 H13 Cl N O0.5 -","- C64 H104 Cl8 N8 O4 -","8","1","BV4010","Aarthi, R.; Thiruvalluvar, A.; Ramachandra Raja, C.","4-Methylbenzylammonium chloride hemihydrate","IUCrData","2017","2","8","x171213","","10.1107/S2414314617012135","","","0.71073","MoKα","","0.0716","0.0405","","","0.102","0.1182","","","","","","1.039","","","","has coordinates,has Fobs","215051","2020-10-21","18:00:00","" "1546923","10.7775","0.0003","9.6848","0.0003","12.1792","0.0004","90","","108.139","0.001","90","","1208.06","0.06","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1-Vinyl-4-imidazoline-2-thione","","- C5 H6 N2 S -","- C5 H6 N2 S -","- C40 H48 N16 S8 -","8","1","QM4003","Lampl, Martin; Laus, Gerhard; Wurst, Klaus; Huppertz, Hubert; Schottenberger, Herwig","1-Vinyl-4-imidazoline-2-thione","IUCrData","2017","2","8","x171207","","10.1107/S241431461701207X","","","0.71073","MoKα","","0.026","0.0241","","","0.0634","0.0649","","","","","","1.077","","","","has coordinates,has Fobs","200067","2020-10-21","18:00:00","" "1546924","6.1708","0.0002","16.9596","0.0007","14.2882","0.0006","90","","99.9699","0.0019","90","","1472.74","0.1","93","","93","","","","","","","","","3","P 1 21 1","P 2yb","4","","2-(Pyridin-2-yl)-1,8-naphthyridine","","- C13 H9 N3 -","- C13 H9 N3 -","- C78 H54 N18 -","6","3","","Abe, Ryosuke; Takase, Tsugiko; Oyama, Dai","2-(Pyridin-2-yl)-1,8-naphthyridine","IUCrData","2017","2","8","x171221","","10.1107/S2414314617012214","","","0.71075","MoKα","","","0.033","","","","0.0929","","","","","","1.04","","","","has coordinates,has Fobs","200068","2020-10-21","18:00:00","" "1548785","6.717","0.002","8.155","0.003","19.936","0.006","85.032","0.003","85.188","0.003","65.893","0.003","991.6","0.6","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","(E)-3-[4-(Benzo[d]oxazol-2-yl)styryl]-1-methylpyridin-1-ium hexafluoridophosphate","","- C21 H17 F6 N2 O P -","- C21 H17 F6 N2 O P -","- C42 H34 F12 N4 O2 P2 -","2","1","","Xu, Hong-Kang; Kong, Lin; Li, Fei","(E)-3-[4-(Benzo[d]oxazol-2-yl)styryl]-1-methylpyridin-1-ium hexafluoridophosphate","IUCrData","2017","2","12","x171735","","10.1107/S2414314617017357","","","0.71073","MoKα","","0.0856","0.0802","","","0.2401","0.2463","","","","","","1.078","","","","has coordinates,has Fobs","205730","2020-10-21","18:00:00","" "1548786","12.3775","0.0009","12.3775","0.0009","12.3775","0.0009","90","","90","","90","","1896.3","0.2","296","2","296","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","","Poly[bis[(trimethylammonium) [hexa-μ-cyanido-cadmium(II)dicopper(I)]","","- C12 H20 Cd Cu2 N8 -","- C12 H20 Cd Cu2 N8 -","- C48 H80 Cd4 Cu8 N32 -","4","0.166667","IS4021","Nishikiori, Shin-ichi; Yoshida, Jun; Yuge, Hidetaka","Poly[bis(trimethylammonium) [hexa-μ-cyanido-cadmium(II)dicopper(I)]]","IUCrData","2017","2","12","x171771","","10.1107/S2414314617017710","","","0.71073","MoKα","","0.0206","0.017","","","0.0426","0.0443","","","","","","1.107","","","","has coordinates,has Fobs","205731","2020-10-21","18:00:00","" "1548787","22.656","0.002","12.2607","0.0012","10.2189","0.001","90","","100.363","0.004","90","","2792.3","0.5","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","5-Acetyl-6-methyl-4-phenyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1H)-one","","- C16 H16 N2 O2 -","- C16 H16 N2 O2 -","- C128 H128 N16 O16 -","8","1","RZ4020","Kaoukabi, Hanane; Taourirte, Moha; Lazrek, Hassan B.; El Azhari, Mohamed; Saadi, Mohamed; El Ammari, Lahcen","5-Acetyl-6-methyl-4-phenyl-1-(prop-2-ynyl)-3,4-dihydropyrimidin-2(1H)-one","IUCrData","2017","2","12","x171802","","10.1107/S2414314617018028","","","0.71073","MoKα","","0.0715","0.0459","","","0.1156","0.1333","","","","","","1.024","","","","has coordinates,has Fobs","205732","2020-10-21","18:00:00","" "1548788","6.922","0.003","8.498","0.003","14.064","0.005","78.3","0.03","85.51","0.03","69.1","0.03","756.8","0.5","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","(E)-4-Bromo-5-methoxy-2-{[(2-methoxyphenyl)imino]methyl}phenol monohydrate","","- C15 H16 Br N O4 -","- C15 H16 Br N O4 -","- C30 H32 Br2 N2 O8 -","2","1","","Atalay, Şehriman; Aygün, Seda Nur; Meral, Seher; Ağar, Erbil","(E)-4-Bromo-5-methoxy-2-{[(2-methoxyphenyl)imino]methyl}phenol monohydrate","IUCrData","2017","2","12","x171730","","10.1107/S2414314617017308","","","0.71073","MoKα","","0.0795","0.0512","","","0.1185","0.1307","","","","","","0.977","","","","has coordinates,has disorder,has Fobs","205733","2020-10-21","18:00:00","" "1548789","10.5214","0.0004","13.2896","0.0006","13.368","0.0006","107.331","0.003","109.298","0.002","99.272","0.003","1612.66","0.13","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","5-Acetyl-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2-carbonitrile","","- C18 H15 N3 O2 S -","- C18 H15 N3 O2 S -","- C72 H60 N12 O8 S4 -","4","2","TK4041","Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Bakhite, Etify A.; Al-Taifi, Elham A.","5-Acetyl-3-amino-4-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2-carbonitrile","IUCrData","2017","2","12","x171700","","10.1107/S241431461701700X","","","1.54178","CuKα","","0.0939","0.0657","","","0.1362","0.1532","","","","","","1.063","","","","has coordinates,has Fobs","205734","2020-10-21","18:00:00","" "1548790","11.517","0.0006","8.7431","0.0004","22.2595","0.0013","90","","90","","90","","2241.4","0.2","296","2","296","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Methyl 5-(1-benzofuran-2-yl)isoxazole-3-carboxylate","","- C13 H9 N O4 -","- C13 H9 N O4 -","- C104 H72 N8 O32 -","8","1","HB4192","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.","Methyl 5-(1-benzofuran-2-yl)isoxazole-3-carboxylate","IUCrData","2017","2","12","x171820","","10.1107/S241431461701820X","","","0.71073","MoKα","","0.0905","0.0508","","","0.106","0.1279","","","","","","1.044","","","","has coordinates,has Fobs","205735","2020-10-21","18:00:00","" "1548791","13.4521","0.0015","7.181","0.0007","34.204","0.003","90","","90","","90","","3304.1","0.6","293","2","293","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","(E)-2-{[(4-Anilinophenyl)imino]methyl}-4-bromo-5-fluorophenol","","","- C19 H14 Br F N2 O -","- C19 H14 Br F N2 O -","- C152 H112 Br8 F8 N16 O8 -","8","1","HB4185","Kalecik, Sedanur; Yavuz, Metin; Kavraz, Fatih; Eserci, Hande; Ağar, Erbil","(E)-2-{[(4-Anilinophenyl)imino]methyl}-4-bromo-5-fluorophenol","IUCrData","2017","2","12","x171708","","10.1107/S2414314617017084","","","0.71073","MoKα","","0.1458","0.0548","","","0.0824","0.1104","","","","","","0.97","","","","has coordinates,has Fobs","205736","2020-10-21","18:00:00","" "1548792","9.0951","0.0005","13.9582","0.0007","14.1083","0.0007","61.646","0.001","80.859","0.001","83.665","0.001","1554.92","0.14","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","5,5-Diphenyl-3-propylimidazolidine-2,4-dione","","- C18 H18 N2 O2 -","- C18 H18 N2 O2 -","- C72 H72 N8 O8 -","4","2","VM4030","Guerrab, Walid; Mague, Joel T.; Akrad, Rachida; Ansar, Mhammed; Taoufik, Jamal; Ramli, Youssef","5,5-Diphenyl-3-propylimidazolidine-2,4-dione","IUCrData","2017","2","12","x171808","","10.1107/S2414314617018089","","","0.71073","MoKα","","0.0608","0.0497","","","0.1411","0.1485","","","","","","1.06","","","","has coordinates,has disorder,has Fobs","205737","2020-10-21","18:00:00","" "1548793","4.5971","0.0004","6.4372","0.0007","25.237","0.002","86.984","0.008","86.173","0.007","78.096","0.008","728.56","0.12","293","2","293","2","","","","","","","","6","P -1","-P 1","2","2-{(E)-[(3-chloro-4-methylphenyl)imino]methyl}-4-(trifluoromethoxy)phenol","2-{(E)-[(3-Chloro-4-methylphenyl)imino]methyl}-4-(trifluoromethoxy)phenol","","- C15 H11 Cl F3 N O2 -","- C15 H11 Cl F3 N O2 -","- C30 H22 Cl2 F6 N2 O4 -","2","1","","Atalay, Şehriman; Gerçeker, Semra; Meral, Seher; Bülbül, Hakan","2-{(E)-[(3-Chloro-4-methylphenyl)imino]methyl}-4-(trifluoromethoxy)phenol","IUCrData","2017","2","12","x171725","","10.1107/S2414314617017254","","","0.71073","MoKα","","0.1316","0.0605","","","0.1534","0.1811","","","","","","0.886","","","","has coordinates,has disorder,has Fobs","205738","2020-10-21","18:00:00","" "1548794","4.8078","0.0003","7.7314","0.0004","17.8011","0.001","93.412","0.001","94.564","0.001","103.05","0.001","640.5","0.06","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Ethyl 2-[(3-methylquinoxalin-2-yl)sulfanyl]acetate","","- C13 H14 N2 O2 S -","- C13 H14 N2 O2 S -","- C26 H28 N4 O4 S2 -","2","1","SJ4148","Missioui, Mohcine; Mague, Joel T.; El Fal, Mohammed; Taoufik, Jamal; Essassi, El Mokhtar; Ramli, Youssef","Ethyl 2-[(3-methylquinoxalin-2-yl)sulfanyl]acetate","IUCrData","2017","2","12","x171763","","10.1107/S2414314617017631","","","0.71073","MoKα","","0.0403","0.0361","","","0.1037","0.1057","","","","","","1.13","","","","has coordinates,has Fobs","205739","2020-10-21","18:00:00","" "1548795","19.817","0.002","8.4268","0.0009","12.4459","0.0014","90","","101.22","0.001","90","","2038.7","0.4","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(E)-3-[4-(Benzo[d]oxazol-2-yl)styryl]-1-methylpyridin-1-ium trifluoroacetate","","- C23 H17 F3 N2 O3 -","- C23 H17 F3 N2 O3 -","- C92 H68 F12 N8 O12 -","4","1","HB4169","Xia, Ying; Wang, Haiyan; Yu, Jianhua; Wu, Zhichao","(E)-3-[4-(Benzo[d]oxazol-2-yl)styryl]-1-methylpyridin-1-ium trifluoroacetate","IUCrData","2017","2","12","x171733","","10.1107/S2414314617017333","","","0.71073","MoKα","","0.0633","0.0495","","","0.1487","0.1614","","","","","","1.12","","","","has coordinates,has disorder,has Fobs","205740","2020-10-21","18:00:00","" "1548796","4.8809","0.0002","8.5668","0.0004","4.3433","0.0002","90","","90","","90","","181.609","0.014","296","2","296","2","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","","","- O2 Te -","- O2 Te -","- O8 Te4 -","4","1","HB4189","Weil, Matthias","Redetermination of the γ-form of tellurium dioxide","IUCrData","2017","2","12","","","10.1107/S2414314617017576","","","0.71073","MoKα","","0.0326","0.0252","","","0.0358","0.0369","","","","","","1.022","","","","has coordinates,has Fobs","205741","2020-10-21","18:00:00","" "1548797","6.7395","0.0002","11.3491","0.0003","16.1078","0.0005","75.681","0.002","88.031","0.002","86.856","0.002","1191.69","0.06","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","bis-(4-Methylanilinium trichloroacetate)","","- C9 H10 Cl3 N O2 -","- C9 H10 Cl3 N O2 -","- C36 H40 Cl12 N4 O8 -","4","2","HB4190","Suresh, S.; Pandi, P.; Kumar, R. Mohan; Chakkaravarthi, G.","4-Methylanilinium trichloroacetate","IUCrData","2017","2","12","x171767","","10.1107/S2414314617017679","","","1.54178","CuKα","","0.0675","0.0513","","","0.1181","0.1284","","","","","","1.019","","","","has coordinates,has Fobs","205742","2020-10-21","18:00:00","" "1548798","23.767","0.003","5.1425","0.0003","39.806","0.01","90","","102.61","0.02","90","","4747.8","1.4","100","2","100","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","3,3'-[(2-Bromo-1,3-phenylene)bis(methylene)]bis(1-butyl-2,3-dihydro-1H-imidazole-2-selone)","","- C22 H29 Br N4 Se2 -","- C22 H29 Br N4 Se2 -","- C176 H232 Br8 N32 Se16 -","8","1","","Rani, Varsha; Singh, Harkesh B.; Butcher, Ray J.","3,3'-[(2-Bromo-1,3-phenylene)bis(methylene)]bis(1-butyl-2,3-dihydro-1H-imidazole-2-selone)","IUCrData","2017","2","12","x171746","","10.1107/S2414314617017461","","","0.71073","MoKα","","0.1324","0.0619","","","0.1199","0.1461","","","","","","1.017","","","","has coordinates,has disorder,has Fobs","205743","2020-10-21","18:00:00","" "1548799","5.7747","0.0004","6.5171","0.0005","30.234","0.002","90","","95.342","0.007","90","","1132.89","0.14","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-[5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]ethanone","","- C12 H13 N3 O -","- C12 H13 N3 O -","- C48 H52 N12 O4 -","4","1","","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.","1-[5-Methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]ethanone","IUCrData","2017","2","12","x171782","","10.1107/S2414314617017825","","","0.71073","MoKα","","0.0876","0.0598","","","0.1337","0.1523","","","","","","1.067","","","","has coordinates,has Fobs","205744","2020-10-21","18:00:00","" "1548800","6.6115","0.0004","15.2036","0.0009","15.3021","0.0008","63.536","0.002","83.76","0.002","85.214","0.002","1367.75","0.14","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","(E)-1-[5-Methyl-1-(p-tolyl)-1H-1,2,3-triazol-4-yl]-3-{3-[5-methyl-1-(p-tolyl)-1H-1,2,3-triazol-4-yl]-1-phenyl-1H-pyrazol-4-yl}prop-2-en-1-one","","- C32 H28 N8 O -","- C32 H28 N8 O -","- C64 H56 N16 O2 -","2","1","","Abu El-Enin, Mohammed Abu Bakr; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Ghabbour, Hazem A.; El-Hiti, Gamal A.","(E)-1-[5-Methyl-1-(p-tolyl)-1H-1,2,3-triazol-4-yl]-3-{3-[5-methyl-1-(p-tolyl)-1H-1,2,3-triazol-4-yl]-1-phenyl-1H-pyrazol-4-yl}prop-2-en-1-one","IUCrData","2017","2","12","x171729","","10.1107/S2414314617017291","","","0.71073","MoKα","","0.0909","0.0582","","","0.1365","0.1543","","","","","","1.027","","","","has coordinates,has Fobs","205747","2020-10-21","18:00:00","" "1548801","6.0506","0.0008","13.7423","0.0018","20.886","0.003","90","","90","","90","","1736.7","0.4","150.15","","150.15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Naphthalene-1-carbaldehyde oxime","","- C11 H9 N O -","- C11 H9 N O -","- C88 H72 N8 O8 -","8","2","HB4179","Green, Alexander R.; Owczarzak, Kendall K.; Thomas, Mallory; Olrogg, Garrett M.; Whitver, Ethan; Crescente, Joseph V.; Peters, Joshua; Doud, Cheyann M.; Storm, Mitchell M.; Fink, Kathryn D.; Bilotti, Caroline; Cardenas, Allan Jay","Naphthalene-1-carbaldehyde oxime","IUCrData","2017","2","12","x171720","","10.1107/S2414314617017205","","","0.71073","MoKα","","0.1295","0.0687","","","0.1197","0.1389","","","","","","1.0362","","","","has coordinates","278046","2022-09-21","15:45:40","" "1548802","4.7936","0.0007","12.9828","0.0019","14.632","0.002","90","","92.986","0.002","90","","909.4","0.2","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,4-Bis(4-methyl-2-nitrophenoxy)butane","","- C18 H20 N2 O6 -","- C18 H20 N2 O6 -","- C36 H40 N4 O12 -","2","0.5","FF4019","Zhang, Huihui; Wang, Haiyan; Yu, Jianhua","1,4-Bis(4-methyl-2-nitrophenoxy)butane","IUCrData","2017","2","12","x171734","","10.1107/S2414314617017345","","","0.71073","MoKα","","0.0495","0.0427","","","0.1193","0.1236","","","","","","1.076","","","","has coordinates,has disorder,has Fobs","205749","2020-10-21","18:00:00","" "1548803","20.3655","0.0016","7.6148","0.0007","18.2999","0.0016","90","","99.254","0.003","90","","2801","0.4","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(2E)-2-[4-(Dimethylamino)benzylidene]-5-methylcyclohexanone","","- C16 H21 N O -","- C16 H21 N O -","- C128 H168 N8 O8 -","8","1","HB4183","Jebapriya, J. Christina; Reuben Jonathan, D.; Prasana, Johanan Christian; Usha, G.","(2E)-2-[4-(Dimethylamino)benzylidene]-5-methylcyclohexanone","IUCrData","2017","2","12","x171706","","10.1107/S2414314617017060","","","0.71073","MoKα","","0.1133","0.073","","","0.1714","0.2176","","","","","","1.07","","","","has coordinates,has Fobs","205750","2020-10-21","18:00:00","" "1548804","32.3691","0.0016","10.7492","0.0002","13.1332","0.0007","90","","125.578","0.007","90","","3716.6","0.4","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","4,4',4'',4'''-({4'λ^5^,6λ^5^,6'λ^5^-Spiro[dibenzo[d,f][1,3,2]dioxaphosphepine-6,2'-[1,3,5,2,4,6]triazatriphosphinine]-4',4',6',6'-tetrayl}tetrakis(oxy))tetrabenzaldehyde","","- C40 H28 N3 O10 P3 -","- C40 H28 N3 O10 P3 -","- C160 H112 N12 O40 P12 -","4","0.5","HB4178","Hou, Guohui; Zhang, Yumeng; Zhu, Jing; Xiong, Anxian; Wei, Hongliang; Chu, Huijuan","4,4',4'',4'''-({4'λ^5^,6λ^5^,6'λ^5^-Spiro[dibenzo[d,f][1,3,2]dioxaphosphepine-6,2'-[1,3,5,2,4,6]triazatriphosphinine]-4',4',6',6'-tetrayl}tetrakis(oxy))tetrabenzaldehyde","IUCrData","2017","2","12","x171712","","10.1107/S2414314617017126","","","1.54184","CuKα","","0.0515","0.047","","","0.1372","0.1434","","","","","","1.056","","","","has coordinates,has disorder,has Fobs","205751","2020-10-21","18:00:00","" "1556848","14.4124","0.0007","14.9172","0.0006","15.1412","0.0006","90","","100.377","0.001","90","","3202","0.2","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Ethyl 4-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate","","- C16 H20 N2 O2 S -","- C16 H20 N2 O2 S -","- C128 H160 N16 O16 S8 -","8","2","HB4170","R, Shashi; Begum, Noor Shahina","Ethyl 4-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate","IUCrData","2017","2","10","x171440","","10.1107/S2414314617014407","","","0.71073","MoKα","","0.0767","0.0494","","","0.1235","0.1464","","","","","","0.782","","","","has coordinates,has disorder,has Fobs","246296","2020-10-21","18:00:00","" "1559271","35.83","0.002","14.292","0.009","11.057","0.006","90","","90","","90","","5662","5","194","2","194","2","","","","","","","","6","P n a 21","P 2c -2n","33","","[N-(2-Anilinoethyl)-N'-(trimethylsilyl)benzenecarboximidamidato-κ^3^N,N',N''](benzonitrile-κN)trichloridozirconium(IV)","","- C25 H29 Cl3 N4 Si Zr -","- C25 H29 Cl3 N4 Si Zr -","- C200 H232 Cl24 N32 Si8 Zr8 -","8","2","ZQ4018","Li, Wei; Bai, Shengdi; Su, Feng; Duan, Xine; Liu, Diansheng","[N-(2-Anilinoethyl)-N'-(trimethylsilyl)benzenecarboximidamidato-κ^3^N,N',N''](benzonitrile-κN)trichloridozirconium(IV)","IUCrData","2017","2","3","x170380","","10.1107/S2414314617003807","","","0.71073","MoKα","","0.1377","0.0662","","","0.1429","0.1937","","","","","","1.004","","","","has coordinates,has Fobs","257225","2020-10-21","18:00:00",""