# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-19T03:55:18+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 'Journal of medicinal chemistry') AND volume = 56 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
"1508820","8.2185","0.0003","10.0375","0.0004","12.4165","0.0005","67.002","0.003","71.136","0.002","84.577","0.003","891.63","0.06","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","(OC-6-33)-Dichlorido(ethane-1,2-diamine)bis{(4-methoxy)-4- oxobutanoato}platinum(IV)","","- C12 H22 Cl2 N2 O8 Pt -","- C12 H22 Cl2 N2 O8 Pt -","- C24 H44 Cl4 N4 O16 Pt2 -","2","1","","Varbanov, Hristo P.; Jakupec, Michael A.; Roller, Alexander; Jensen, Frank; Galanski, Markus; Keppler, Bernhard K.","Theoretical Investigations and Density Functional Theory Based Quantitative Structure-Activity Relationships Model for Novel Cytotoxic Platinum(IV) Complexes.","Journal of medicinal chemistry","2013","56","1","330","344","10.1021/jm3016427","","","0.71073","MoKα","","0.0279","0.0234","","","0.0473","0.0486","","","","","","0.998","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508916","31.372","0.003","7.5677","0.0008","7.9918","0.0009","90","","90","","90","","1897.4","0.3","293","2","293","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C18 H18 Cu N6 S2 -","- C18 H18 Cu N6 S2 -","- C72 H72 Cu4 N24 S8 -","4","0.5","","Palanimuthu, Duraippandi; Shinde, Sridevi Vijay; Somasundaram, Kumaravel; Samuelson, Ashoka G.","In Vitro and in Vivo Anticancer Activity of Copper Bis(thiosemicarbazone) Complexes.","Journal of medicinal chemistry","2013","56","3","722","734","10.1021/jm300938r","","","0.71073","MoKα","","0.0499","0.0363","","","0.0903","0.0963","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508917","15.1825","0.0009","11.7338","0.0006","29.6982","0.0017","90","","100.534","0.004","90","","5201.5","0.5","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C49 H54 Cl2 Cu2 N12 S4 -","- C49 H54 Cl2 Cu2 N12 S4 -","- C196 H216 Cl8 Cu8 N48 S16 -","4","1","","Palanimuthu, Duraippandi; Shinde, Sridevi Vijay; Somasundaram, Kumaravel; Samuelson, Ashoka G.","In Vitro and in Vivo Anticancer Activity of Copper Bis(thiosemicarbazone) Complexes.","Journal of medicinal chemistry","2013","56","3","722","734","10.1021/jm300938r","","","0.71073","MoKα","","0.1208","0.0543","","","0.138","0.1587","","","","","","1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508918","7.58","0.005","12.83","0.005","18.298","0.005","98.489","0.005","99.605","0.005","91.102","0.005","1733.6","1.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H24 Cu N6 S2 -","- C14 H22 Cu N6 S2 -","- C56 H88 Cu4 N24 S8 -","4","2","","Palanimuthu, Duraippandi; Shinde, Sridevi Vijay; Somasundaram, Kumaravel; Samuelson, Ashoka G.","In Vitro and in Vivo Anticancer Activity of Copper Bis(thiosemicarbazone) Complexes.","Journal of medicinal chemistry","2013","56","3","722","734","10.1021/jm300938r","","","0.71073","MoKα","","0.1684","0.0528","","","0.102","0.1362","","","","","","0.954","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511779","20.784","0.005","10.63","0.002","8.5364","0.0019","90","","90.131","0.016","90","","1886","0.7","150","0.2","150","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C21 H26 F2 O4 -","- C21 H26 F2 O4 -","- C84 H104 F8 O16 -","4","1","","Han, Changho; Salyer, Amy E.; Kim, Eun Hoo; Jiang, Xinyi; Jarrard, Rachel E.; Powers, Matthew S.; Kirchhoff, Aaron M.; Salvador, Tolani K.; Chester, Julia A.; Hockerman, Gregory H.; Colby, David A.","Evaluation of Difluoromethyl Ketones as Agonists of the γ-Aminobutyric Acid Type B (GABAB) Receptor.","Journal of medicinal chemistry","2013","56","6","2456","2465","10.1021/jm301805e","","","1.54184","CU-Kα","","0.135","0.105","","","0.244","0.271","","","","","","1.023","","","","has coordinates","288505","2023-12-22","15:12:00",""
"1511977","21.457","0.01","5.787","0.003","29.727","0.015","90","","98.372","0.015","90","","3652","3","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C21 H25 F N O2.5 -","- C21 H25 F N O2.5 -","- C168 H200 F8 N8 O20 -","8","1","","Li, Yan; Wang, Xia; Zhang, Jinming; Deuther-Conrad, Winnie; Xie, Fang; Zhang, Xiaojun; Liu, Jian; Qiao, Jinping; Cui, Mengchao; Steinbach, Jörg; Brust, Peter; Liu, Boli; Jia, Hongmei","Synthesis and evaluation of novel (18)F-labeled spirocyclic piperidine derivatives as σ1 receptor ligands for positron emission tomography imaging.","Journal of medicinal chemistry","2013","56","9","3478","3491","10.1021/jm301734g","","","0.71073","MoKα","","0.05","0.0401","","","0.0979","0.1047","","","","","","1.026","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512127","9.942","0.002","11.73","0.002","13.316","0.003","85.63","0.03","81.75","0.03","65.43","0.03","1397.4","0.6","293","2","293","","","","","","","","","8","P -1","-P 1","2","","","","- C29 H29 Cl2 Fe N2 O P Pd -","- C29 H29 Cl2 Fe N2 O P Pd -","- C58 H58 Cl4 Fe2 N4 O2 P2 Pd2 -","2","1","","Lease, Nicholas; Vasilevski, Vadim; Carreira, Monica; de Almeida, Andreia; Sanaú, Mercedes; Hirva, Pipsa; Casini, Angela; Contel, María","Potential Anticancer Heterometallic Fe‒Au and Fe‒Pd Agents: Initial Mechanistic Insights","Journal of Medicinal Chemistry","2013","56","14","5806","","10.1021/jm4007615","","","0.71073","MoKα","","0.0666","0.0443","","","0.1154","0.1368","","","","","","1.051","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512128","13.102","0.003","14.328","0.003","15.347","0.003","90","","111.72","0.03","90","","2676.5","1.1","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C25 H22 Cl5 N2 P Pd -","- C25 H22 Cl5 N2 P Pd -","- C100 H88 Cl20 N8 P4 Pd4 -","4","1","","Lease, Nicholas; Vasilevski, Vadim; Carreira, Monica; de Almeida, Andreia; Sanaú, Mercedes; Hirva, Pipsa; Casini, Angela; Contel, María","Potential Anticancer Heterometallic Fe‒Au and Fe‒Pd Agents: Initial Mechanistic Insights","Journal of Medicinal Chemistry","2013","56","14","5806","","10.1021/jm4007615","","","0.71073","MoKα","","0.0593","0.0375","","","0.0874","0.098","","","","","","0.954","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512249","8.343","0.005","15.605","0.005","20.06","0.005","90","","95.36","0.005","90","","2600.2","1.9","293","2","293","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C24 H27 Cl Cu N6 O P -","- C24 H27 Cl Cu N6 O P -","- C96 H108 Cl4 Cu4 N24 O4 P4 -","4","1","","Gandin, Valentina; Porchia, Marina; Tisato, Francesco; Zanella, Alessandro; Severin, Emilia; Dolmella, Alessandro; Marzano, Cristina","Novel mixed-ligand copper(i) complexes: role of diimine ligands on cytotoxicity and genotoxicity.","Journal of medicinal chemistry","2013","56","18","7416","7430","10.1021/jm400965m","","","0.71073","MoKα","","0.0812","0.0657","","","0.1357","0.146","","","","","","1.188","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1512250","39.605","0.008","14.234","0.003","11.434","0.002","90","","96.11","0.03","90","","6409","2","150","0.1","150","0.1","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C29 H34 Br Cu N9 O2 P -","- C29 H34 Br Cu N9 O2 P -","- C232 H272 Br8 Cu8 N72 O16 P8 -","8","1","","Gandin, Valentina; Porchia, Marina; Tisato, Francesco; Zanella, Alessandro; Severin, Emilia; Dolmella, Alessandro; Marzano, Cristina","Novel mixed-ligand copper(i) complexes: role of diimine ligands on cytotoxicity and genotoxicity.","Journal of medicinal chemistry","2013","56","18","7416","7430","10.1021/jm400965m","","","1.5418","CuKα","","0.0385","0.032","","","0.0858","0.0891","","","","","","1.026","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513077","8.4083","0.0011","10.1331","0.0014","11.461","0.0013","90","","94.736","0.009","90","","973.2","0.2","293","","293","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C22 H26 O7 -","- C22 H26 O7 -","- C44 H52 O14 -","2","1","","Ding, Chunyong; Zhang, Yusong; Chen, Haijun; Yang, Zhengduo; Wild, Christopher; Ye, Na; Ester, Corbin D.; Xiong, Ailian; White, Mark A.; Shen, Qiang; Zhou, Jia","Oridonin Ring A-Based Diverse Constructions of Enone Functionality: Identification of Novel Dienone Analogues Effective for Highly Aggressive Breast Cancer by Inducing Apoptosis","Journal of Medicinal Chemistry","2013","56","21","8814","","10.1021/jm401248x","","","1.5418","CuKα","","0.033","0.0329","","0.0878","0.0876","0.0878","","","","","","0.9813","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516003","7.1785","0.0005","10.0813","0.0015","17.096","0.002","90","","90","","90","","1237.2","0.2","123","2","123","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C10 H17 N5 O6 -","- C10 H17 N5 O6 -","- C40 H68 N20 O24 -","4","1","","Clinch, Keith; Watt, Derek K.; Dixon, Rachel A.; Baars, Sylvia M.; Gainsford, Graeme J.; Tiwari, Ashish; Schwarz, Günter; Saotome, Yas; Storek, Michael; Belaidi, Abdel A.; Santamaria-Araujo, Jose A","Synthesis of cyclic pyranopterin monophosphate, a biosynthetic intermediate in the molybdenum cofactor pathway.","Journal of medicinal chemistry","2013","56","4","1730","1738","10.1021/jm301855r","","","1.54178","CuKα","","0.0314","0.0283","","","0.072","0.0742","","","","","","1.071","","","","has coordinates","288505","2023-12-22","15:12:00",""