# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T06:57:30+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 'Journal of medicinal chemistry') AND volume = 50 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
"1505016","8.346","0.001","14.28","0.004","8.376","0.003","90","","93.43","0.02","90","","996.5","0.5","293","2","293","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C14 H14 Cl4 Cu2 N10 -","- C14 H14 Cl4 Cu2 N10 -","- C28 H28 Cl8 Cu4 N20 -","2","0.5","","Tardito, Saverio; Bussolati, Ovidio; Maffini, Monica; Tegoni, Matteo; Giannetto, Marco; Dall'asta, Valeria; Franchi-Gazzola, Renata; Lanfranchi, Maurizio; Pellinghelli, Maria Angela; Mucchino, Claudio; Mori, Giovanni; Marchio, Luciano","Thioamido coordination in a thioxo-1,2,4-triazole copper(II) complex enhances nonapoptotic programmed cell death associated with copper accumulation and oxidative stress in human cancer cells.","Journal of medicinal chemistry","2007","50","8","1916","1924","10.1021/jm061174f","","","1.5418","CuKα","","0.0915","0.0375","","","0.0523","0.0605","","","","","","0.997","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505017","8.827","0.002","10.796","0.005","16.59","0.008","72.92","0.02","85.5","0.02","66.58","0.02","1385.4","1","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","","","- C20 H21 Cl4 Cu2 N10 O1.5 S2 -","- C20 H21 Cl4 Cu2 N10 O1.5 S2 -","- C40 H42 Cl8 Cu4 N20 O3 S4 -","2","1","","Tardito, Saverio; Bussolati, Ovidio; Maffini, Monica; Tegoni, Matteo; Giannetto, Marco; Dall'asta, Valeria; Franchi-Gazzola, Renata; Lanfranchi, Maurizio; Pellinghelli, Maria Angela; Mucchino, Claudio; Mori, Giovanni; Marchio, Luciano","Thioamido coordination in a thioxo-1,2,4-triazole copper(II) complex enhances nonapoptotic programmed cell death associated with copper accumulation and oxidative stress in human cancer cells.","Journal of medicinal chemistry","2007","50","8","1916","1924","10.1021/jm061174f","","","1.5418","CuKα","","0.048","0.0427","","","0.1142","0.1216","","","","","","1.039","","","","has coordinates","198667","2020-10-21","18:00:00",""
"1505018","8.649","0.003","9.313","0.005","9.371","0.004","68.69","0.02","71.86","0.02","79.27","0.02","666","0.5","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C9 H11 Cl2 Cu N5 S -","- C9 H11 Cl2 Cu N5 S -","- C18 H22 Cl4 Cu2 N10 S2 -","2","1","","Tardito, Saverio; Bussolati, Ovidio; Maffini, Monica; Tegoni, Matteo; Giannetto, Marco; Dall'asta, Valeria; Franchi-Gazzola, Renata; Lanfranchi, Maurizio; Pellinghelli, Maria Angela; Mucchino, Claudio; Mori, Giovanni; Marchio, Luciano","Thioamido coordination in a thioxo-1,2,4-triazole copper(II) complex enhances nonapoptotic programmed cell death associated with copper accumulation and oxidative stress in human cancer cells.","Journal of medicinal chemistry","2007","50","8","1916","1924","10.1021/jm061174f","","","0.71073","mokα","","0.0743","0.039","","","0.061","0.0673","","","","","","1.009","","","","has coordinates","189846","2020-10-21","18:00:00",""
"1505019","9.554","0.0001","39.491","0.0004","9.8412","0.0001","90","","90.729","0.001","90","","3712.75","0.07","150","2","150","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C14 H19.5 Cl2 N Na O6.75 -","- C14 H19.5 Cl2 N Na O6.75 -","- C112 H156 Cl16 N8 Na8 O54 -","8","4","","Llinàs, Antonio; Burley, Jonathan C.; Box, Karl J.; Glen, Robert C.; Goodman, Jonathan M.","Diclofenac solubility: independent determination of the intrinsic solubility of three crystal forms.","Journal of medicinal chemistry","2007","50","5","979","983","10.1021/jm0612970","","","0.71073","MoKα","","0.0337","0.0323","","","0.0943","0.0965","","","","","","1.091","","","","has coordinates","183088","2020-10-21","18:00:00",""
"1505020","10.509","0.004","31.892","0.012","10.564","0.004","90","","117.63","0.006","90","","3137","2","193","2","193","2","","","","","","","","7","P 1 21 1","P 2yb","4","","","","- C24 H39.5 Cl N8 O8.25 Pt S -","- C24 H37 Cl N8 O8.25 Pt S -","- C96 H148 Cl4 N32 O33 Pt4 S4 -","4","2","","Guddneppanavar, Rajsekhar; Choudhury, Jayati Roy; Kheradi, Alexander R.; Steen, Bartlett D.; Saluta, Gilda; Kucera, Gregory L.; Day, Cynthia S.; Bierbach, Ulrich","Effect of the diamine nonleaving group in platinum-acridinylthiourea conjugates on DNA damage and cytotoxicity.","Journal of medicinal chemistry","2007","50","9","2259","2263","10.1021/jm0614376","","","0.71073","MoKα","","0.0917","0.0689","","","0.1168","0.1251","","","","","","1.07","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505021","10.6463","0.0015","10.9812","0.0015","13.1259","0.0018","90.642","0.002","99.622","0.002","113.788","0.002","1379.1","0.3","193","2","193","2","","","","","","","","7","P -1","-P 1","2","","","","- C21 H33 Cl N8 O7 Pt S -","- C21 H32 Cl N8 O7 Pt S -","- C42 H64 Cl2 N16 O14 Pt2 S2 -","2","1","","Guddneppanavar, Rajsekhar; Choudhury, Jayati Roy; Kheradi, Alexander R.; Steen, Bartlett D.; Saluta, Gilda; Kucera, Gregory L.; Day, Cynthia S.; Bierbach, Ulrich","Effect of the diamine nonleaving group in platinum-acridinylthiourea conjugates on DNA damage and cytotoxicity.","Journal of medicinal chemistry","2007","50","9","2259","2263","10.1021/jm0614376","","","0.71073","MoKα","","0.0383","0.0344","","","0.0826","0.0849","","","","","","1.033","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505022","7.266","0.0007","11.8032","0.0012","17.193","0.0017","95.598","0.002","92.629","0.002","94.082","0.002","1461.7","0.3","193","2","193","2","","","","","","","","7","P -1","-P 1","2","","","","- C24 H37 Cl N8 O6 Pt S -","- C24 H37 Cl N8 O6 Pt S -","- C48 H74 Cl2 N16 O12 Pt2 S2 -","2","1","","Guddneppanavar, Rajsekhar; Choudhury, Jayati Roy; Kheradi, Alexander R.; Steen, Bartlett D.; Saluta, Gilda; Kucera, Gregory L.; Day, Cynthia S.; Bierbach, Ulrich","Effect of the diamine nonleaving group in platinum-acridinylthiourea conjugates on DNA damage and cytotoxicity.","Journal of medicinal chemistry","2007","50","9","2259","2263","10.1021/jm0614376","","","0.71073","MoKα","","0.0403","0.0357","","","0.0846","0.0868","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505023","14.4746","0.0013","18.7922","0.0016","19.543","0.0017","103.44","0.001","98.838","0.001","95.471","0.001","5061.2","0.8","193","2","193","2","","","","","","","","7","P -1","-P 1","2","","","","- C28 H37 Cl N8 O10 Pt S -","- C28 H31.3333 Cl N8 O10 Pt S -","- C168 H188 Cl6 N48 O60 Pt6 S6 -","6","3","","Guddneppanavar, Rajsekhar; Choudhury, Jayati Roy; Kheradi, Alexander R.; Steen, Bartlett D.; Saluta, Gilda; Kucera, Gregory L.; Day, Cynthia S.; Bierbach, Ulrich","Effect of the diamine nonleaving group in platinum-acridinylthiourea conjugates on DNA damage and cytotoxicity.","Journal of medicinal chemistry","2007","50","9","2259","2263","10.1021/jm0614376","","","0.71073","MoKα","","0.0786","0.0479","","","0.1125","0.1266","","","","","","1.036","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505024","10.6994","0.0005","29.8522","0.0017","18.8571","0.001","90","","116.835","0.004","90","","5374.4","0.5","140","2","140","2","","","","","","","synthesis as described","6","P 1 21/c 1","-P 2ybc","14","p-CymRuCl2(anthraimid)","","","- C68 H58 B Cl N4 Ru -","- C68 H58 B Cl N4 Ru -","- C272 H232 B4 Cl4 N16 Ru4 -","4","1","","Vock, Carsten A.; Ang, Wee Han; Scolaro, Claudine; Phillips, Andrew D.; Lagopoulos, Lucienne; Juillerat-Jeanneret, Lucienne; Sava, Gianni; Scopelliti, Rosario; Dyson, Paul J.","Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms.","Journal of medicinal chemistry","2007","50","9","2166","2175","10.1021/jm070039f","","","0.71073","MoKα","","0.1149","0.0369","","","0.0361","0.0491","","","","","","0.7","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505025","14.34","0.002","12.4234","0.0015","15.156","0.0017","90","","117.502","0.009","90","","2394.9","0.6","100","2","100","2","","","","","","","synthesis as described","5","P 1 21/c 1","-P 2ybc","14","[p-CymRuCl(anthraimid)2]BPh4","","","- C27 H26 Cl2 N2 Ru -","- C27 H26 Cl2 N2 Ru -","- C108 H104 Cl8 N8 Ru4 -","4","1","","Vock, Carsten A.; Ang, Wee Han; Scolaro, Claudine; Phillips, Andrew D.; Lagopoulos, Lucienne; Juillerat-Jeanneret, Lucienne; Sava, Gianni; Scopelliti, Rosario; Dyson, Paul J.","Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms.","Journal of medicinal chemistry","2007","50","9","2166","2175","10.1021/jm070039f","","","0.71073","MoKα","","0.0915","0.0548","","","0.123","0.1433","","","","","","1.086","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505026","12.658","0.003","14.916","0.005","17.958","0.004","90","","102.445","0.018","90","","3310.9","1.6","100","2","100","2","","","","","","","synthesis as described","6","P 1 21/c 1","-P 2ybc","14","p-CymRuCl2(phenoxbenzimid).EtOAc","","","- C35 H37 Cl2 N3 O4 Ru -","- C35 H37 Cl2 N3 O4 Ru -","- C140 H148 Cl8 N12 O16 Ru4 -","4","1","","Vock, Carsten A.; Ang, Wee Han; Scolaro, Claudine; Phillips, Andrew D.; Lagopoulos, Lucienne; Juillerat-Jeanneret, Lucienne; Sava, Gianni; Scopelliti, Rosario; Dyson, Paul J.","Development of ruthenium antitumor drugs that overcome multidrug resistance mechanisms.","Journal of medicinal chemistry","2007","50","9","2166","2175","10.1021/jm070039f","","","0.71073","MoKα","","0.1463","0.0722","","","0.1101","0.1319","","","","","","1.211","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505027","14.443","0.002","5.797","0.001","15.243","0.002","90","","115.4","0.01","90","","1152.9","0.3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","4-[(2-tert-butoxymethyl-3-hydroxy-6-isopropoxy-3,6-dihydro-2H- pyran-4-yl)hydroxy-methyl]-benzonitrile","","- C22 H29 N O6 -","- C22 H29 N O6 -","- C44 H58 N2 O12 -","2","1","","Saquib, Mohammad; Gupta, Manish K.; Sagar, Ram; Prabhakar, Yenamandra S.; Shaw, Arun K.; Kumar, Rishi; Maulik, Prakas R.; Gaikwad, Anil N.; Sinha, Sudhir; Srivastava, Anil K.; Chaturvedi, Vinita; Srivastava, Ranjana; Srivastava, Brahm S.","C-3 alkyl/arylalkyl-2,3-dideoxy hex-2-enopyranosides as antitubercular agents: synthesis, biological evaluation, and QSAR study.","Journal of medicinal chemistry","2007","50","13","2942","2950","10.1021/jm070110h","","","0.71073","MoKα","","0.1206","0.0875","","","0.2265","0.2551","","","","","","1.033","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505028","21.134","0.004","10.7258","0.0016","23.111","0.004","90","","90","","90","","5238.8","1.6","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C23 H36 Cl Cu N5 O8 -","- C23 H34 Cl Cu N5 O8 -","- C184 H272 Cl8 Cu8 N40 O64 -","8","1","","Sprague, Jennifer E.; Peng, Yijie; Fiamengo, Ashley L.; Woodin, Katrina S.; Southwick, Evan A.; Weisman, Gary R.; Wong, Edward H.; Golen, James A.; Rheingold, Arnold L.; Anderson, Carolyn J.","Synthesis, characterization and in vivo studies of Cu(II)-64-labeled cross-bridged tetraazamacrocycle-amide complexes as models of peptide conjugate imaging agents.","Journal of medicinal chemistry","2007","50","10","2527","2535","10.1021/jm070204r","","","0.71073","MoKα","","0.0712","0.0542","","","0.1303","0.1398","","","","","","1.049","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505029","6.6883","0.0013","5.6677","0.0011","27.611","0.006","90","","95.9","0.03","90","","1041.1","0.4","173","2","173","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C22 H27 N3 O5 -","- C22 H27 N3 O5 -","- C44 H54 N6 O10 -","2","1","","Robins, Morris J.; Nowak, Ireneusz; Rajwanshi, Vivek K.; Miranda, Karl; Cannon, John F.; Peterson, Matt A.; Andrei, Graciela; Snoeck, Robert; De Clercq, Erik; Balzarini, Jan","Synthesis and antiviral evaluation of 6-(alkyl-heteroaryl)furo[2,3-d]pyrimidin-2(3H)-one nucleosides and analogues with ethynyl, ethenyl, and ethyl spacers at C6 of the furopyrimidine core.","Journal of medicinal chemistry","2007","50","16","3897","3905","10.1021/jm070210n","","","1.54178","CuKα","","0.0422","0.0356","","","0.0819","0.0854","","","","","","1.021","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505030","6.6665","0.0013","5.7707","0.0012","25.533","0.005","90","","95.15","0.03","90","","978.3","0.3","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C21 H24 N2 O5 -","- C21 H24 N2 O5 -","- C42 H48 N4 O10 -","2","1","","Robins, Morris J.; Nowak, Ireneusz; Rajwanshi, Vivek K.; Miranda, Karl; Cannon, John F.; Peterson, Matt A.; Andrei, Graciela; Snoeck, Robert; De Clercq, Erik; Balzarini, Jan","Synthesis and antiviral evaluation of 6-(alkyl-heteroaryl)furo[2,3-d]pyrimidin-2(3H)-one nucleosides and analogues with ethynyl, ethenyl, and ethyl spacers at C6 of the furopyrimidine core.","Journal of medicinal chemistry","2007","50","16","3897","3905","10.1021/jm070210n","","","0.71073","MoKα","","0.0793","0.0569","","","0.1037","0.1132","","","","","","1.273","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505031","6.3428","0.0007","10.563","0.002","31.962","0.006","90","","90","","90","","2141.4","0.6","103","1","103","1","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C23 H32 O8 -","- C23 H32 O8 -","- C92 H128 O32 -","4","1","","Simpson, Denise S.; Katavic, Peter L.; Lozama, Anthony; Harding, Wayne W.; Parrish, Damon; Deschamps, Jeffrey R.; Dersch, Christina M.; Partilla, John S.; Rothman, Richard B.; Navarro, Hernan; Prisinzano, Thomas E.","Synthetic studies of neoclerodane diterpenes from Salvia divinorum: preparation and opioid receptor activity of salvinicin analogues.","Journal of medicinal chemistry","2007","50","15","3596","3603","10.1021/jm070393d","","","0.71073","MoKα","","0.0443","0.0414","","","0.1203","0.123","","","","","","1.007","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505032","6.135","0.002","6.77","0.003","17.17","0.007","92.3","0.03","97.87","0.03","99.35","0.03","695.6","0.5","293","2","293","2","","","","","","","","4","P 1","P 1","1","Steroid 1","Compound 1.","","- C30 H48 N2 O3 -","- C30 H48 N2 O3 -","- C30 H48 N2 O3 -","1","1","","Sauvaître, Thibault; Barlier, Mireille; Herlem, Denyse; Gresh, Nohad; Chiaroni, Angèle; Guenard, Daniel; Guillou, Catherine","New potent acetylcholinesterase inhibitors in the tetracyclic triterpene series.","Journal of medicinal chemistry","2007","50","22","5311","5323","10.1021/jm070536w","","","0.71073","MoKα","","0.057","0.0501","","","0.1343","0.1419","","","","","","1.024","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505033","8.6763","0.0005","14.897","0.0009","20.9747","0.0013","90","","90","","90","","2711","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C28 H35 N O6 -","- C28 H35 N O6 -","- C112 H140 N4 O24 -","4","1","","Vyavahare, Vinod P.; Chakraborty, Chaitali; Maity, Biswanath; Chattopadhyay, Subrata; Puranik, Vedavati G.; Dhavale, Dilip D.","Synthesis of 1-deoxy-1-hydroxymethyl- and 1-deoxy-1-epi-hydroxymethyl castanospermine as new potential immunomodulating agents.","Journal of medicinal chemistry","2007","50","22","5519","5523","10.1021/jm070660f","","","0.71073","MoKα","","0.1195","0.0508","","","0.1051","0.1269","","","","","","0.987","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505034","7.1718","0.0007","6.9079","0.0007","10.864","0.0011","90","","107.338","0.002","90","","513.77","0.09","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C9 H17 N O4 -","- C9 H17 N O4 -","- C18 H34 N2 O8 -","2","1","","Vyavahare, Vinod P.; Chakraborty, Chaitali; Maity, Biswanath; Chattopadhyay, Subrata; Puranik, Vedavati G.; Dhavale, Dilip D.","Synthesis of 1-deoxy-1-hydroxymethyl- and 1-deoxy-1-epi-hydroxymethyl castanospermine as new potential immunomodulating agents.","Journal of medicinal chemistry","2007","50","22","5519","5523","10.1021/jm070660f","","","0.71073","MoKα","","0.0456","0.0411","","","0.1108","0.1168","","","","","","1.105","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505035","8.96","0.0002","14.8156","0.0003","6.7569","0.0002","90","","102.962","0.002","90","","874.11","0.04","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzo[1,2-b;4,3-b']dithiophene-4,5-dione","Benzo[1,2-b;4,3-b']dithiophene-4,5-dione","","- C10 H4 O2 S2 -","- C10 H4 O2 S2 -","- C40 H16 O8 S8 -","4","1","","Hyatt, Janice L.; Wadkins, Randy M.; Tsurkan, Lyudmila; Hicks, Latorya D.; Hatfield, M. Jason; Edwards, Carol C.; Ross, 2nd, Charles R; Cantalupo, Stephanie A.; Crundwell, Guy; Danks, Mary K.; Guy, R. Kip; Potter, Philip M.","Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1.","Journal of medicinal chemistry","2007","50","23","5727","5734","10.1021/jm0706867","","","0.71073","MoKα","","0.0686","0.0347","","","0.0903","0.1029","","","","","","0.982","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505036","23.5231","0.001","10.6395","0.0004","8.1822","0.0003","90","","90","","90","","2047.79","0.14","100","2","100","2","","","","","","","","6","P n a 21","P 2c -2n","33","","(OC-6-33)-Diamminebis(3-carboxypropanoato)dichloroplatinum(IV) diethyl ether solvate","","- C12 H26 Cl2 N2 O9 Pt -","- C12 H26 Cl2 N2 O9 Pt -","- C48 H104 Cl8 N8 O36 Pt4 -","4","1","","Reithofer, Michael R.; Valiahdi, Seied M.; Jakupec, Michael A.; Arion, Vladimir B.; Egger, Alexander; Galanski, Markus; Keppler, Bernhard K.","Novel di- and tetracarboxylatoplatinum(IV) complexes. Synthesis, characterization, cytotoxic activity, and DNA platination.","Journal of medicinal chemistry","2007","50","26","6692","6699","10.1021/jm070897b","","","0.71073","MoKα","","0.0288","0.0267","","","0.064","0.0649","","","","","","1.082","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505037","10.8951","0.001","20.05","0.002","8.6412","0.0009","90","","90.16","0.004","90","","1887.6","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","9-Nitro-6-(alpha-picolylamino)-7,12-dihydroindolo[3,2-d][1]benzazepine","","- C22 H17 N5 O2 -","- C22 H17 N5 O2 -","- C88 H68 N20 O8 -","4","1","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.0679","0.0405","","","0.097","0.1102","","","","","","1.014","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505038","9.872","0.002","9.6208","0.0019","17.434","0.004","90","","104.05","0.03","90","","1606.3","0.6","100","2","100","2","","","","","","","","6","P 1 c 1","P -2yc","7","","(hapto^6^-p-Cymene)[9-pyridin-kappaN-2-yl-(E)-methylidene)amino-kappaN-7,12- dihydroindolo[3,2-d][1]benzazepin-6(5H)-one]chlororuthenium(II) chloride acetone solvate","","- C35 H36 Cl2 N4 O2 Ru -","- C35 H36 Cl2 N4 O2 Ru -","- C70 H72 Cl4 N8 O4 Ru2 -","2","1","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.0598","0.0537","","","0.1325","0.1347","","","","","","1.164","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505039","12.2485","0.0004","12.6418","0.0005","14.3132","0.0005","95.421","0.002","108.122","0.002","118.054","0.002","1780.65","0.12","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","(hapto^6^-p-Cymene){9-nitro-6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chlororuthenium(II) chloride diethanol solvate","","- C36 H43 Cl2 N5 O4 Ru -","- C36 H43 Cl2 N5 O4 Ru -","- C72 H86 Cl4 N10 O8 Ru2 -","2","1","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.0334","0.028","","","0.0682","0.0711","","","","","","1.069","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505040","9.876","0.002","9.6263","0.0019","17.46","0.004","90","","104.32","0.03","90","","1608.3","0.6","100","2","100","2","","","","","","","","6","P 1 c 1","P -2yc","7","","(hapto^6^-p-Cymene)[9-pyridin-kappaN-2-yl-(E)-methylidene)amino-kappaN-7,12- dihydroindolo[3,2-d][1]benzazepin-6(5H)-one]chloroosmium(II) chloride acetone solvate","","- C35 H36 Cl2 N4 O2 Os -","- C35 H36 Cl2 N4 O2 Os -","- C70 H72 Cl4 N8 O4 Os2 -","2","1","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.0241","0.0219","","","0.0447","0.0453","","","","","","1.051","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505041","13.8319","0.0005","14.1376","0.0005","18.3912","0.0006","98.511","0.002","107.338","0.002","102.012","0.002","3271.8","0.2","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","(hapto^6^-p-Cymene){9-bromo-6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chloroosmium(II) chloride ethanol water solvate","","- C130 H133 Br4 Cl8 N16 O3.5 Os4 -","- C130 H133 Br4 Cl8 N16 O3.5 Os4 -","- C130 H133 Br4 Cl8 N16 O3.5 Os4 -","1","0.5","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.0815","0.0445","","","0.0961","0.1117","","","","","","1.03","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505042","12.2836","0.0004","12.6756","0.0004","14.2592","0.0006","95.491","0.002","107.998","0.002","118.072","0.002","1784.59","0.12","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","(hapto^6^-p-Cymene){9-nitro-6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chloroosmium(II) chloride ethanol water solvate","","- C35.9 H42.95 Cl2 N5 O4.08 Os -","- C35.9 H41.75 Cl2 N5 O4.2 Os -","- C71.8 H83.5 Cl4 N10 O8.4 Os2 -","2","1","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.0373","0.0279","","","0.0626","0.0655","","","","","","1.039","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1505043","13.958","0.0007","14.0949","0.0007","18.3531","0.0009","96.749","0.003","108.022","0.003","102.05","0.003","3292.9","0.3","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","(hapto^6^-p-Cymene){6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chloroosmium(II) chloride water solvate","","- C32 H32.5 Cl2 N4 O0.25 Os -","- C32 H32 Cl2 N4 O0.25 Os -","- C128 H128 Cl8 N16 O Os4 -","4","2","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.1199","0.0562","","","0.1623","0.1934","","","","","","1.101","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505044","10.771","0.002","25.04","0.005","13.238","0.003","90","","91.84","0.03","90","","3568.5","1.3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(hapto^6^-p-Cymene){9-nitro-6-[(alpha-picolyl-kappaN)imino-kappaN]-7,12- dihydroindolo[3,2-d][1]benzazepine}chlororuthenium(II) chloride diethanol water solvate","","- C36 H45 Cl2 N5 O5 Ru -","- C36 H45 Cl2 N5 O5 Ru -","- C144 H180 Cl8 N20 O20 Ru4 -","4","1","","Schmid, Wolfgang F.; John, Roland O.; Mühlgassner, Gerhard; Heffeter, Petra; Jakupec, Michael A.; Galanski, Markus; Berger, Walter; Arion, Vladimir B.; Keppler, Bernhard K.","Metal-based paullones as putative CDK inhibitors for antitumor chemotherapy.","Journal of medicinal chemistry","2007","50","25","6343","6355","10.1021/jm701042w","","","0.71073","MoKα","","0.072","0.0433","","","0.0929","0.1053","","","","","","1.021","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""