# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T13:56:41+01:00
# 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 'Med. Chem. Commun.') AND volume = 6 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
"7115348","37.446","0.002","10.0704","0.0007","13.1981","0.001","90","","101.015","0.006","90","","4885.3","0.6","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C30 H25 N O5 -","- C30 H25 N O5 -","- C240 H200 N8 O40 -","8","1","","Jardim, Guilherme A. M.; Guimarães, Tiago T.; Pinto, Maria do Carmo F. R.; Cavalcanti, Bruno C.; de Farias, Kaio M.; Pessoa, Claudia; Gatto, Claudia C.; Nair, Divya K.; Namboothiri, Irishi N. N.; da Silva Júnior, Eufrânio N.","Naphthoquinone-based chalcone hybrids and derivatives: synthesis and potent activity against cancer cell lines","Med. Chem. Commun.","2015","6","1","120","","10.1039/C4MD00371C","","x-ray","0.71073","MoKα","","0.194","0.0551","","","0.1062","0.1576","","","","","","0.927","","","","has coordinates","211196","2020-10-21","18:00:00",""
"7116086","8.429","0.005","15.689","0.009","13.238","0.008","90","","101.668","0.013","90","","1714.5","1.8","223","2","223","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C15 H21 N9 -","- C15 H21 N9 -","- C60 H84 N36 -","4","1","","Hoffknecht, Barbara C.; Albada, H. Bauke; Sturm, Marina; Prochnow, Pascal; Bandow, Julia E.; Metzler-Nolte, Nils","Synthesis and antibacterial activity of trivalent ultrashort Arg-Trp-based antimicrobial peptides (AMPs)","Med. Chem. Commun.","2015","6","2","372","","10.1039/C4MD00327F","","","0.71073","MoKα","","0.188","0.0986","","","0.2218","0.2671","","","","","","1.14","","","","has coordinates","180274","2020-10-21","18:00:00",""
"7116342","11.726","0.003","11.759","0.003","12.907","0.003","67.346","0.005","89.007","0.009","82.672","0.009","1628","0.7","153","2","153","2","","","","","","","","5","P -1","-P 1","2","","","","- C37 H37 N5 O4 S -","- C37 H37 N5 O4 S -","- C74 H74 N10 O8 S2 -","2","1","","Hao, Li-Ping; Xue, Wei-Zhe; Han, Xiao-Feng; He, Xing; Zhang, Jun; Zhou, Zhi-Ming","Design, synthesis and biological activity of 4′-[(benzimidazol-1-yl)methyl]biphenyl-2-sulphonamides as dual angiotensin II and endothelin A receptor antagonists","Med. Chem. Commun.","2015","6","4","715","","10.1039/C4MD00499J","","","0.71073","MoKα","","0.0669","0.0589","","","0.1241","0.1294","","","","","","1","","","","has coordinates,has disorder","198632","2020-10-21","18:00:00",""
"7116538","10.3823","0.0008","10.3886","0.0008","29.879","0.002","90","","90","","90","","3222.7","0.4","298","2","298","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C32 H30 B F2 I2 N5 -","- C32 H30 B F2 I2 N5 -","- C128 H120 B4 F8 I8 N20 -","4","1","","Bhattacharyya, Arnab; Dixit, Akanksha; Mitra, Koushambi; Banerjee, Samya; Karande, Anjali A.; Chakravarty, Akhil R.","BODIPY appended copper(ii) complexes of curcumin showing mitochondria targeted remarkable photocytotoxicity in visible light","Med. Chem. Commun.","2015","6","5","846","","10.1039/C4MD00425F","","","0.71073","MoKα","","0.0783","0.0458","","","0.1077","0.119","","","","","","0.938","","","","has coordinates","180279","2020-10-21","18:00:00",""
"7116721","11.987","0.003","12.551","0.003","14.454","0.004","90","","90","","90","","2174.6","1","294","2","294","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H34 O6 -","- C24 H34 O6 -","- C96 H136 O24 -","4","1","","Devendar, Ponnam; Nayak, Vadithe Lakshma; Yadav, Dharmendra Kumar; Kumar, Arigari Niranjana; Kumar, Jonnala Kotesh; Satya Srinivas, KVN; Sridhar, Balasubramanian; Khan, Feroz; Sastry, Kakaraparthi Pandu; Ramakrishna, Sistla","Synthesis and evaluation of anticancer activity of novel andrographolide derivatives","Med. Chem. Commun.","2015","6","5","898","","10.1039/C4MD00566J","","","0.71073","MoKα","","0.0498","0.045","","","0.1114","0.1142","","","","","","1.123","","","","has coordinates","180281","2020-10-21","18:00:00",""
"7116722","12.4798","0.0016","12.7207","0.0017","14.3452","0.0019","90","","90","","90","","2277.3","0.5","294","2","294","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C24 H34 O7 -","- C24 H34 O7 -","- C96 H136 O28 -","4","1","","Devendar, Ponnam; Nayak, Vadithe Lakshma; Yadav, Dharmendra Kumar; Kumar, Arigari Niranjana; Kumar, Jonnala Kotesh; Satya Srinivas, KVN; Sridhar, Balasubramanian; Khan, Feroz; Sastry, Kakaraparthi Pandu; Ramakrishna, Sistla","Synthesis and evaluation of anticancer activity of novel andrographolide derivatives","Med. Chem. Commun.","2015","6","5","898","","10.1039/C4MD00566J","","","0.71073","MoKα","","0.0357","0.0339","","","0.0931","0.0949","","","","","","1.053","","","","has coordinates","180281","2020-10-21","18:00:00",""
"7117165","11.5632","0.0004","12.4279","0.0004","19.2238","0.0009","90","","90","","90","","2762.58","0.18","100.01","0.1","100","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C20 H36 Au Cl N8 O4 -","- C20 H36 Au Cl N8 O4 -","- C80 H144 Au4 Cl4 N32 O16 -","4","1","","Serebryanskaya, T. V.; Zolotarev, A. A.; Ott, I.","A novel aminotriazole-based NHC complex for the design of gold(i) anti-cancer agents: synthesis and biological evaluation","Med. Chem. Commun.","2015","6","6","1186","","10.1039/C5MD00185D","","","1.54184","CuKα","","0.0855","0.0804","","","0.2039","0.2075","","","","","","1.084","","","","has coordinates","143717","2020-10-21","18:00:00",""
"7117187","5.438","0.0007","10.4231","0.0015","22.933","0.003","90","","90","","90","","1299.9","0.3","298","2","298","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(3aR,6aS)-5-((S)-4-amino-4-carboxybutanoyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]isoxazole-3-carboxylic acid","","- C11 H16 N3 O7 -","- C11 H17 N3 O7 -","- C44 H68 N12 O28 -","4","1","","Tamborini, Lucia; Mastronardi, Federica; Dall'Oglio, Federica; De Micheli, Carlo; Nielsen, Birgitte; Lo Presti, Leonardo; Conti, Paola; Pinto, Andrea","Synthesis of unusual isoxazoline containingβandγ-dipeptides as potential glutamate receptor ligands","Med. Chem. Commun.","2015","6","7","1260","","10.1039/C5MD00159E","","","0.71073","MoKα","","0.1337","0.0496","","","0.0769","0.099","","","","","","1.005","","","","has coordinates","143716","2020-10-21","18:00:00",""
"7117323","13.077","0.004","12.197","0.004","16.687","0.004","90","","114.69","0.018","90","","2418.3","1.3","293","2","293","2","","","","","","","see text","5","P 1 21/c 1","-P 2ybc","14","","","","- C29 H29 Br N2 O3 -","- C29 H29 Br N2 O3 -","- C116 H116 Br4 N8 O12 -","4","1","","Kalia, Dimpy; K. S., Anil Kumar; Meena, Gajanand; Sethi, Kashmir Prasad; Sharma, Rohit; Trivedi, Priyanka; Khan, Shaheb Raj; Verma, Ajay Singh; Singh, Shyam; Sharma, Sandeep; Roy, Kuldeep K.; Kant, Ruchir; Krishnan, Manju Yasodha; Singh, Bhupendra N.; Sinha, Sudhir; Chaturvedi, Vinita; Saxena, Anil K.; Dikshit, Dinesh K.","Synthesis and anti-tubercular activity of conformationally-constrained and bisquinoline analogs of TMC207","Med. Chem. Commun.","2015","6","8","1554","","10.1039/C5MD00131E","","","0.71073","MoKα","","0.1117","0.0698","","","0.1729","0.2595","","","","","","1.128","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7117324","10.747","0.003","10.565","0.004","23.94","0.006","90","","111.837","0.011","90","","2523.2","1.4","293","2","293","2","","","","","","","see text","5","P 1 21/c 1","-P 2ybc","14","","","","- C29 H29 Br N2 O3 -","- C29 H29 Br N2 O3 -","- C116 H116 Br4 N8 O12 -","4","1","","Kalia, Dimpy; K. S., Anil Kumar; Meena, Gajanand; Sethi, Kashmir Prasad; Sharma, Rohit; Trivedi, Priyanka; Khan, Shaheb Raj; Verma, Ajay Singh; Singh, Shyam; Sharma, Sandeep; Roy, Kuldeep K.; Kant, Ruchir; Krishnan, Manju Yasodha; Singh, Bhupendra N.; Sinha, Sudhir; Chaturvedi, Vinita; Saxena, Anil K.; Dikshit, Dinesh K.","Synthesis and anti-tubercular activity of conformationally-constrained and bisquinoline analogs of TMC207","Med. Chem. Commun.","2015","6","8","1554","","10.1039/C5MD00131E","","","0.71073","MoKα","","0.098","0.0599","","","0.1473","0.2093","","","","","","1.111","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7117325","7.799","0.003","13.077","0.005","14.674","0.006","102.019","0.006","102.584","0.007","105.196","0.006","1352.4","0.9","293","2","293","2","","","","","","","see text","6","P -1","-P 1","2","","","","- C30 H30 Br Cl N2 O3 -","- C30 H30 Br Cl N2 O3 -","- C60 H60 Br2 Cl2 N4 O6 -","2","1","","Kalia, Dimpy; K. S., Anil Kumar; Meena, Gajanand; Sethi, Kashmir Prasad; Sharma, Rohit; Trivedi, Priyanka; Khan, Shaheb Raj; Verma, Ajay Singh; Singh, Shyam; Sharma, Sandeep; Roy, Kuldeep K.; Kant, Ruchir; Krishnan, Manju Yasodha; Singh, Bhupendra N.; Sinha, Sudhir; Chaturvedi, Vinita; Saxena, Anil K.; Dikshit, Dinesh K.","Synthesis and anti-tubercular activity of conformationally-constrained and bisquinoline analogs of TMC207","Med. Chem. Commun.","2015","6","8","1554","","10.1039/C5MD00131E","","","0.71073","MoKα","","0.1044","0.0695","","","0.1708","0.2572","","","","","","1.103","","","","has coordinates","171425","2020-10-21","18:00:00",""
"7117326","10.198","0.002","12.405","0.002","12.423","0.002","79.72","0.02","70.82","0.02","72.77","0.02","1412","0.5","293","","293","2","","","","","","","see text","5","P -1","-P 1","2","","","","- C31 H33 Cl N2 O4 -","- C31 H33 Cl N2 O4 -","- C62 H66 Cl2 N4 O8 -","2","1","","Kalia, Dimpy; K. S., Anil Kumar; Meena, Gajanand; Sethi, Kashmir Prasad; Sharma, Rohit; Trivedi, Priyanka; Khan, Shaheb Raj; Verma, Ajay Singh; Singh, Shyam; Sharma, Sandeep; Roy, Kuldeep K.; Kant, Ruchir; Krishnan, Manju Yasodha; Singh, Bhupendra N.; Sinha, Sudhir; Chaturvedi, Vinita; Saxena, Anil K.; Dikshit, Dinesh K.","Synthesis and anti-tubercular activity of conformationally-constrained and bisquinoline analogs of TMC207","Med. Chem. Commun.","2015","6","8","1554","","10.1039/C5MD00131E","","","0.71073","MoKα","","0.0562","0.0383","","","0.0889","0.1131","","","","","","1.083","","","","has coordinates","171425","2020-10-21","18:00:00",""
"7117550","24.2051","0.0003","8.9799","0.0002","17.2946","0.0003","90","","101.412","0.001","90","","3684.82","0.11","120","2","120","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C15 H25 N2 O3 P S2 -","- C15 H25 N2 O3 P S2 -","- C120 H200 N16 O24 P8 S16 -","8","1","","Alexander, Benjamin E.; Coles, Simon J.; Fox, Bridget C.; Khan, Tahmina F.; Maliszewski, Joseph; Perry, Alexis; Pitak, Mateusz B.; Whiteman, Matthew; Wood, Mark E.","Investigating the generation of hydrogen sulfide from the phosphonamidodithioate slow-release donor GYY4137","Med. Chem. Commun.","2015","6","9","1649","","10.1039/C5MD00170F","","","0.71073","MoKα","","0.0386","0.0329","","","0.0761","0.0804","","","","","","1.065","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7117770","13.5275","0.001","7.5746","0.0005","18.3908","0.0011","90","","111.098","0.002","90","","1758.1","0.2","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H16 Cl N2 O -","- C22 H15 Cl N2 O -","- C88 H60 Cl4 N8 O4 -","4","1","","Kalalbandi, Veerendra Kumar A.; Seetharamappa, J.","1-[(2E)-3-Phenylprop-2-enoyl]-1H-benzimidazoles as anticancer agents: synthesis, crystal structure analysis and binding studies of the most potent anticancer molecule with serum albumin","Med. Chem. Commun.","2015","6","11","1942","","10.1039/C5MD00293A","","","0.71073","MoKα","","0.0591","0.0395","","","0.1016","0.1159","","","","","","1.008","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7117864","7.8954","0.0006","24.3573","0.0018","12.7445","0.0009","90","","94.249","0.003","90","","2444.2","0.3","273","2","273","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C23 H23 F N4 O5 -","- C23 H22 F N4 O5 -","- C92 H88 F4 N16 O20 -","4","1","","Sha, Shao; Han, Hong-Wei; Gao, Fei; Liu, Tian-Bao; Li, Zhen; Xu, Chi; Zhong, Wei-Qing; Zhu, Hai-Liang","Discovery of fluoroquinolone derivatives as potent, selective inhibitors of PI3Kγ","Med. Chem. Commun.","2015","6","11","2029","","10.1039/C5MD00364D","","","0.71073","MoKα","","0.1921","0.1481","","","0.4093","0.4323","","","","","","1.679","","","","has coordinates","206489","2020-10-21","18:00:00",""
"7118033","13.8619","0.0003","10.1495","0.0002","17.3464","0.0004","90","","104.941","0.0013","90","","2357.98","0.09","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C25 H23.8 F3 N5 O3.4 -","- C25 H23.8 F3 N5 O3.4 -","- C100 H95.2 F12 N20 O13.6 -","4","1","","Bernard-Gauthier, Vadim; Bailey, Justin J.; Aliaga, Arturo; Kostikov, Alexey; Rosa-Neto, Pedro; Wuest, Melinda; Brodeur, Garrett M.; Bedell, Barry J.; Wuest, Frank; Schirrmacher, Ralf","Development of subnanomolar radiofluorinated (2-pyrrolidin-1-yl)imidazo[1,2-b]pyridazine pan-Trk inhibitors as candidate PET imaging probes","Med. Chem. Commun.","2015","6","12","2184","","10.1039/C5MD00388A","","","1.54178","CuKα","","0.0987","0.0726","","","0.2051","0.2321","","","","","","1.054","","","","has coordinates,has disorder","171289","2020-10-21","18:00:00",""
"7118058","5.06412","0.00019","18.1609","0.0012","11.4569","0.0004","90","","97.646","0.004","90","","1044.31","0.09","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H18 Br2 N2 O4 Zn -","- C20 H18 Br2 N2 O4 Zn -","- C40 H36 Br4 N4 O8 Zn2 -","2","0.5","","Zhang, Hai-Rong; Liu, Yan-Cheng; Meng, Ting; Qin, Qi-Pin; Tang, Shang-Feng; Chen, Zhen-Feng; Zou, Bi-Qun; Liu, You-Nian; Liang, Hong","Cytotoxicity, DNA binding and cell apoptosis induction of a zinc(ii) complex of HBrQ","Med. Chem. Commun.","2015","6","12","2224","","10.1039/C5MD00406C","","","0.7107","MoKα","","0.0887","0.0585","","","0.1323","0.1466","","","","","","1.084","","","","has coordinates","171290","2020-10-21","18:00:00",""