# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-27T23:18:45+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 = 52 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
"1503662","13.516","0.006","9.108","0.004","22.558","0.009","90","","90","","90","","2777","2","100","2","100","2","","","","","","","","5","P c a 21","P 2c -2ac","29","aa_py4os2","","","- C14 H13 N O3 S2 -","- C14 H13 N O3 S2 -","- C112 H104 N8 O24 S16 -","8","2","","Agrawal, Arpita; de Oliveira, César Augusto F; Cheng, Yuhui; Jacobsen, Jennifer A.; McCammon, J. Andrew; Cohen, Seth M.","Thioamide hydroxypyrothiones supersede amide hydroxypyrothiones in potency against anthrax lethal factor.","Journal of medicinal chemistry","2009","52","4","1063","1074","10.1021/jm8013212","","","0.71073","MoKα","","0.0467","0.0422","","","0.1054","0.1096","","","","","","1.032","","","","has coordinates","301775","2025-08-18","14:01:19",""
"1503663","8.3877","0.0002","8.4043","0.0002","15.1821","0.0004","100.357","0.001","103.537","0.001","101.37","0.001","991","0.04","153","2","153","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H25 N3 O3 -","- C22 H25 N3 O3 -","- C44 H50 N6 O6 -","2","1","","Diaz, Philippe; Phatak, Sharangdhar S.; Xu, Jijun; Astruc-Diaz, Fanny; Cavasotto, Claudio N.; Naguib, Mohamed","6-Methoxy-N-alkyl isatin acylhydrazone derivatives as a novel series of potent selective cannabinoid receptor 2 inverse agonists: design, synthesis, and binding mode prediction.","Journal of medicinal chemistry","2009","52","2","433","444","10.1021/jm801353p","","","0.7107","MoKα","","0.0688","0.0485","","","0.1088","0.1192","","","","","","1.055","","","","has coordinates","301775","2025-08-18","14:01:19",""
"1503664","6.6457","0.0002","10.369","0.0003","11.3174","0.0004","90","","92.645","0.001","90","","779.04","0.04","180","2","180","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C17 H26 N2 O2 -","- C17 H26 N2 O2 -","- C34 H52 N4 O4 -","2","1","","Fox, David J.; Reckless, Jill; Lingard, Hannah; Warren, Stuart; Grainger, David J.","Highly potent, orally available anti-inflammatory broad-spectrum chemokine inhibitors.","Journal of medicinal chemistry","2009","52","11","3591","3595","10.1021/jm900133w","","","0.71073","MoKα","","0.0389","0.0339","","","0.0767","0.08","","","","","","1.063","","","","has coordinates","301775","2025-08-18","14:01:19",""
"1503665","10.2116","0.0002","10.8607","0.0003","13.1256","0.0004","90","","90","","90","","1455.7","0.07","180","2","180","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H24 N2 O2 -","- C14 H24 N2 O2 -","- C56 H96 N8 O8 -","4","1","","Fox, David J.; Reckless, Jill; Lingard, Hannah; Warren, Stuart; Grainger, David J.","Highly potent, orally available anti-inflammatory broad-spectrum chemokine inhibitors.","Journal of medicinal chemistry","2009","52","11","3591","3595","10.1021/jm900133w","","","0.71073","MoKα","","0.0523","0.0402","","","0.082","0.0879","","","","","","1.102","","","","has coordinates","301775","2025-08-18","14:01:19",""
"1503666","11.4279","0.0004","9.9784","0.0003","16.245","0.0006","90","","93.967","0.001","90","","1848.01","0.11","180","2","180","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C11 H20 N2 O2 -","- C11 H20 N2 O2 -","- C66 H120 N12 O12 -","6","3","","Fox, David J.; Reckless, Jill; Lingard, Hannah; Warren, Stuart; Grainger, David J.","Highly potent, orally available anti-inflammatory broad-spectrum chemokine inhibitors.","Journal of medicinal chemistry","2009","52","11","3591","3595","10.1021/jm900133w","","","0.71073","MoKα","","0.0627","0.0457","","","0.0997","0.1081","","","","","","1.02","","","","has coordinates,has disorder","301775","2025-08-18","14:01:19",""
"1503667","10.834","0.001","11.623","0.001","13.511","0.001","90","0.05","104","0.05","90","0.05","1650.8","0.4","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H20 O5 -","- C18 H20 O5 -","- C72 H80 O20 -","4","1","","Messaoudi, Samir; Tréguier, Bret; Hamze, Abdallah; Provot, Olivier; Peyrat, Jean-François; De Losada, Jordi Rodrigo; Liu, Jian-Miao; Bignon, Jérôme; Wdzieczak-Bakala, Joanna; Thoret, Sylviane; Dubois, Joëlle; Brion, Jean-Daniel; Alami, Mouâd","Isocombretastatins a versus combretastatins a: the forgotten isoCA-4 isomer as a highly promising cytotoxic and antitubulin agent.","Journal of medicinal chemistry","2009","52","14","4538","4542","10.1021/jm900321u","","","0.7107","MoKα","","0.0692","0.0443","","","0.1126","0.1267","","","","","","1.021","","","","has coordinates","301775","2025-08-18","14:01:19",""
"1503668","9.7642","0.0014","8.0842","0.0011","11.694","0.0017","90","","98.007","0.002","90","","914.1","0.2","293","2","293","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C21 H24 O6 -","- C21 H24 O6 -","- C42 H48 O12 -","2","1","","Li, Zheng; Zhou, Zhao-Li; Miao, Ze-Hong; Lin, Li-Ping; Feng, Hui-Jin; Tong, Lin-Jiang; Ding, Jian; Li, Yuan-Chao","Design and synthesis of novel C14-hydroxyl substituted triptolide derivatives as potential selective antitumor agents.","Journal of medicinal chemistry","2009","52","16","5115","5123","10.1021/jm900342g","","","0.71073","MoKα","","0.0555","0.0475","","","0.1058","0.1099","","","","","","0.957","","","","has coordinates","301775","2025-08-18","14:01:19",""
"1503669","9.8274","0.0008","11.5318","0.0009","17.6885","0.0015","90","","90","","90","","2004.6","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C21 H24 O8 S -","- C21 H24 O8 S -","- C84 H96 O32 S4 -","4","1","","Li, Zheng; Zhou, Zhao-Li; Miao, Ze-Hong; Lin, Li-Ping; Feng, Hui-Jin; Tong, Lin-Jiang; Ding, Jian; Li, Yuan-Chao","Design and synthesis of novel C14-hydroxyl substituted triptolide derivatives as potential selective antitumor agents.","Journal of medicinal chemistry","2009","52","16","5115","5123","10.1021/jm900342g","","","0.71073","MoKα","","0.0508","0.0433","","","0.094","0.097","","","","","","0.984","","","","has coordinates","301775","2025-08-18","14:01:19",""
"1503670","7.3747","0.0002","7.4532","0.0002","9.6324","0.0003","97.192","0.002","109.63","0.002","95.02","0.002","489.97","0.03","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","Pyridine-2-carbaldehyde N,N-dimethylthiosemicarbazone","","- C9 H12 N4 S -","- C9 H12 N4 S -","- C18 H24 N8 S2 -","2","1","","Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K.","Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation.","Journal of medicinal chemistry","2009","52","16","5032","5043","10.1021/jm900528d","","","0.71073","MoKα","","0.0355","0.0274","","","0.0734","0.0806","","","","","","0.869","","","","has coordinates","301775","2025-08-18","14:01:19",""
"1503671","9.3441","0.0007","9.7491","0.001","12.9501","0.0013","102.437","0.006","95.239","0.005","96.569","0.005","1136.26","0.19","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","","","- C16 H22 Ga N11 O4 S2 -","- C16 H22 Ga N11 O4 S2 -","- C32 H44 Ga2 N22 O8 S4 -","2","1","","Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K.","Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation.","Journal of medicinal chemistry","2009","52","16","5032","5043","10.1021/jm900528d","","","0.71073","MoKα","","0.1081","0.0577","","","0.1381","0.1526","","","","","","1","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1503672","18.5732","0.0008","5.5273","0.0002","17.2799","0.0007","90","","90","","90","","1773.95","0.12","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","3-Aminopyridine-2-carbaldehyde thiosemicarbazone","","- C7 H9 N5 S -","- C7 H9 N5 S -","- C56 H72 N40 S8 -","8","2","","Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K.","Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation.","Journal of medicinal chemistry","2009","52","16","5032","5043","10.1021/jm900528d","","","0.71073","MoKα","","0.0498","0.0364","","","0.0831","0.0893","","","","","","1.012","","","","has coordinates","301775","2025-08-18","14:01:19",""
"1503673","9.2033","0.0004","23.0998","0.0011","21.2104","0.0008","90","","92.473","0.003","90","","4505","0.3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","[Bis(3-aminopyridine-2-carbaldehyde thiosemicarbazonato)- N,N,S-iron(III)] nitrate hydrate","","- C28 H46 Fe2 N22 O13 S4 -","- C28 H40 Fe2 N22 O13 S4 -","- C112 H160 Fe8 N88 O52 S16 -","4","0.5","","Kowol, Christian R.; Trondl, Robert; Heffeter, Petra; Arion, Vladimir B.; Jakupec, Michael A.; Roller, Alexander; Galanski, Markus; Berger, Walter; Keppler, Bernhard K.","Impact of metal coordination on cytotoxicity of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone (triapine) and novel insights into terminal dimethylation.","Journal of medicinal chemistry","2009","52","16","5032","5043","10.1021/jm900528d","","","0.71073","MoKα","","0.0691","0.0615","","","0.1419","0.1446","","","","","","1.003","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1503674","12.6727","0.0005","30.0947","0.0013","13.5037","0.0006","90","","96.832","0.003","90","","5113.5","0.4","113","2","113","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C48 H44.5 N4 O20.25 S8 -","- C48 H42 N4 O20.25 S8 -","- C192 H168 N16 O81 S32 -","4","1","","Wang, Kui; Guo, Dong-Sheng; Zhang, Hong-Qing; Li, Dong; Zheng, Xi-Long; Liu, Yu","Highly effective binding of viologens by p-sulfonatocalixarenes for the treatment of viologen poisoning.","Journal of medicinal chemistry","2009","52","20","6402","6412","10.1021/jm900811z","","","0.7107","MoKα","","0.0561","0.0474","","","0.1119","0.1175","","","","","","1.058","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1503675","13.699","0.005","13.796","0.005","15.189","0.006","88.402","0.011","77.838","0.006","81.671","0.01","2776.6","1.8","113","2","113","2","","","","","","","","5","P -1","-P 1","2","","","","- C52 H65 N4 O26.5 S4 -","- C52 H44 N4 O26.5 S4 -","- C104 H88 N8 O53 S8 -","2","1","","Wang, Kui; Guo, Dong-Sheng; Zhang, Hong-Qing; Li, Dong; Zheng, Xi-Long; Liu, Yu","Highly effective binding of viologens by p-sulfonatocalixarenes for the treatment of viologen poisoning.","Journal of medicinal chemistry","2009","52","20","6402","6412","10.1021/jm900811z","","","0.7107","MoKα","","0.1057","0.071","","","0.1784","0.2027","","","","","","1.001","","","","has coordinates","176435","2020-10-21","18:00:00",""