# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-26T18:10:37+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 = 48 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
"1506344","6.866","0.001","19.559","0.001","7.04","0.001","90","","97.132","0.002","90","","938.1","0.2","295","","295","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C19 H29 N O5 -","- C19 H29 N O5 -","- C38 H58 N2 O10 -","2","1","","Simoni, Daniele; Rossi, Marcello; Bertolasi, Valerio; Roberti, Marinella; Pizzirani, Daniela; Rondanin, Riccardo; Baruchello, Riccardo; Invidiata, Francesco Paolo; Tolomeo, Manlio; Grimaudo, Stefania; Merighi, Stefania; Varani, Katia; Gessi, Stefania; Borea, Pier Andrea; Marino, Silvia; Cavallini, Sabrina; Bianchi, Clementina; Siniscalchi, Anna","Synthesis and pharmacology of 6-substituted benztropines: discovery of novel dopamine uptake inhibitors possessing low binding affinity to the dopamine transporter.","Journal of medicinal chemistry","2005","48","9","3337","3343","10.1021/jm0490235","","","0.7107","MoKα","","0.091","0.0677","","","0.1719","0.1913","","","","","","1.068","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506345","17.681","0.004","11.082","0.002","16.738","0.003","90","","102.46","0.03","90","","3202.4","1.2","120","2","120","2","","","","","","","","6","C 1 c 1","C -2yc","9","","trans-[Dichlorotetraindazoleruthenium(III)]chloride methanol disolvate","","- C30 H32 Cl3 N8 O2 Ru -","- C30 H32 Cl3 N8 O2 Ru -","- C120 H128 Cl12 N32 O8 Ru4 -","4","1","","Jakupec, Michael A.; Reisner, Erwin; Eichinger, Anna; Pongratz, Martina; Arion, Vladimir B.; Galanski, Markus; Hartinger, Christian G.; Keppler, Bernhard K.","Redox-active antineoplastic ruthenium complexes with indazole: correlation of in vitro potency and reduction potential.","Journal of medicinal chemistry","2005","48","8","2831","2837","10.1021/jm0490742","","","0.71073","MoKα","","0.0596","0.0424","","","0.0879","0.0947","","","","","","1.011","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506346","10.891","0.002","13.279","0.003","14.399","0.003","65.66","0.03","69.04","0.03","68.36","0.03","1710.8","0.8","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","trans-[Dichlorotetraindazoleruthenium(II)]acetone disolvate","","- C34 H36 Cl2 N8 O2 Ru -","- C34 H36 Cl2 N8 O2 Ru -","- C68 H72 Cl4 N16 O4 Ru2 -","2","1","","Jakupec, Michael A.; Reisner, Erwin; Eichinger, Anna; Pongratz, Martina; Arion, Vladimir B.; Galanski, Markus; Hartinger, Christian G.; Keppler, Bernhard K.","Redox-active antineoplastic ruthenium complexes with indazole: correlation of in vitro potency and reduction potential.","Journal of medicinal chemistry","2005","48","8","2831","2837","10.1021/jm0490742","","","0.71073","MoKα","","0.0337","0.026","","","0.0609","0.0642","","","","","","1.046","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506347","10.405","0.002","16.508","0.003","20.85","0.004","90","","90","","90","","3581.3","1.2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","6,19-epoxyprogesterone","6,19-epoxypregn-4-ene-3,20-dione","","- C21 H28 O3 -","- C21 H28 O3 -","- C168 H224 O24 -","8","2","","Veleiro, Adriana S.; Pecci, Adali; Monteserín, María C; Baggio, Ricardo; Garland, María T; Lantos, Carlos P.; Burton, Gerardo","6,19-Sulfur-bridged progesterone analogues with antiimmunosuppressive activity.","Journal of medicinal chemistry","2005","48","18","5675","5683","10.1021/jm049266x","","","0.71073","MoKα","","0.141","0.057","","","0.09","0.115","","","","","","1.002","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506348","11.153","0.002","12.65","0.003","12.94","0.004","90","","90","","90","","1825.6","0.8","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","6,19-epithioprogesterone","6,19-epithiopregn-4-ene-3,20-dione","","- C21 H28 O2 S -","- C21 H28 O2 S -","- C84 H112 O8 S4 -","4","1","","Veleiro, Adriana S.; Pecci, Adali; Monteserín, María C; Baggio, Ricardo; Garland, María T; Lantos, Carlos P.; Burton, Gerardo","6,19-Sulfur-bridged progesterone analogues with antiimmunosuppressive activity.","Journal of medicinal chemistry","2005","48","18","5675","5683","10.1021/jm049266x","","","0.71073","MoKα","","0.134","0.057","","","0.1","0.127","","","","","","0.993","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506349","13.157","0.003","13.641","0.003","14.205","0.004","90","0","115.98","0.01","90","0","2291.8","1","","","","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","catena-μ O-pyridoxalthiosemicarbazonenitroprussidocopper(II) dihydrate","","- C14 H16 Cu Fe N10 O5 S -","- C14 H16 Cu Fe N10 O6 S -","- C56 H64 Cu4 Fe4 N40 O24 S4 -","4","1","","Belicchi-Ferrari, Marisa; Bisceglie, Franco; Casoli, Claudio; Durot, Stéphanie; Morgenstern-Badarau, Irène; Pelosi, Giorgio; Pilotti, Elisabetta; Pinelli, Silvana; Tarasconi, Pieralberto","Copper(II) and cobalt(III) pyridoxal thiosemicarbazone complexes with nitroprusside as counterion: syntheses, electronic properties, and antileukemic activity.","Journal of medicinal chemistry","2005","48","5","1671","1675","10.1021/jm049529n","","","0.71073","MoKalpha","","0.0479","","","0.16","","","","","0.99","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506350","13.946","0.004","7.163","0.001","18.389","0.005","90","0","93.37","0.02","90","0","1833.8","0.8","","","","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","catena-μ N-nitroprussido-bis(pyridoxalthiosemicarbazonato)copper(II) hexahydrate","","- C23 H34 Cu2 Fe N14 O11 S2 -","- C24 H24 Cu2 Fe N14 O10 S2 -","- C48 H48 Cu4 Fe2 N28 O20 S4 -","2","0.5","","Belicchi-Ferrari, Marisa; Bisceglie, Franco; Casoli, Claudio; Durot, Stéphanie; Morgenstern-Badarau, Irène; Pelosi, Giorgio; Pilotti, Elisabetta; Pinelli, Silvana; Tarasconi, Pieralberto","Copper(II) and cobalt(III) pyridoxal thiosemicarbazone complexes with nitroprusside as counterion: syntheses, electronic properties, and antileukemic activity.","Journal of medicinal chemistry","2005","48","5","1671","1675","10.1021/jm049529n","","","0.71069","MoKalpha","","0.0498","","","1474","","","","","0.89","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506351","15.278","0.003","13.533","0.003","7.977","0.001","84.4","0.01","76.78","0.01","77.22","0.01","1563.9","0.5","","","","","","","","","","","","7","P -1","-P 1","2","","bis-[di(pyridoxalthiosemicarbazonato)cobalt(III)]nitroprusside octahydrate","","- C41 H60 Co2 Fe N22 O17 S4 -","- C42 H44 Co2 Fe N22 O16 S4 -","- C42 H44 Co2 Fe N22 O16 S4 -","1","0.5","","Belicchi-Ferrari, Marisa; Bisceglie, Franco; Casoli, Claudio; Durot, Stéphanie; Morgenstern-Badarau, Irène; Pelosi, Giorgio; Pilotti, Elisabetta; Pinelli, Silvana; Tarasconi, Pieralberto","Copper(II) and cobalt(III) pyridoxal thiosemicarbazone complexes with nitroprusside as counterion: syntheses, electronic properties, and antileukemic activity.","Journal of medicinal chemistry","2005","48","5","1671","1675","10.1021/jm049529n","","","0.71069","MoKalpha","","0.0611","","","0.197","","","","","0.758","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506352","6.413","0.005","13.141","0.009","17.092","0.009","82.02","0.02","86.3","0.02","76.29","0.02","1385.1","1.6","263","2","263","2","","","","","","","","5","P 1","P 1","1","","","","- C28 H38 N O6 P -","- C28 H38 N O6 P -","- C56 H76 N2 O12 P2 -","2","2","","Albert, Rainer; Hinterding, Klaus; Brinkmann, Volker; Guerini, Danilo; Müller-Hartwieg, Constanze; Knecht, Helmut; Simeon, Corinne; Streiff, Markus; Wagner, Trixie; Welzenbach, Karl; Zécri, Frédéric; Zollinger, Markus; Cooke, Nigel; Francotte, Eric","Novel immunomodulator FTY720 is phosphorylated in rats and humans to form a single stereoisomer. Identification, chemical proof, and biological characterization of the biologically active species and its enantiomer.","Journal of medicinal chemistry","2005","48","16","5373","5377","10.1021/jm050242f","","","1.54178","CuKα","","0.1044","0.0781","","","0.1938","0.2142","","","","","","1.042","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506353","8.8822","0.0007","9.7444","0.0009","12.9675","0.0017","76.306","0.004","72.48","0.006","89.873","0.005","1036.98","0.19","150","","150","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H21 F4 N O4 -","- C23 H21 F4 N O4 -","- C46 H42 F8 N2 O8 -","2","1","","Deng, Bo-Liang; Hartman, Tracy L.; Buckheit, Jr, Robert W; Pannecouque, Christophe; De Clercq, Erik; Fanwick, Phillip E.; Cushman, Mark","Synthesis, anti-HIV activity, and metabolic stability of new alkenyldiarylmethane HIV-1 non-nucleoside reverse transcriptase inhibitors.","Journal of medicinal chemistry","2005","48","19","6140","6155","10.1021/jm050452s","","","0.71073","MO-Kα","","0.068","0.046","","","0.117","0.128","","","","","","1.034","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506354","4.1515","0.0005","16.0162","0.0012","14.1406","0.0011","90","","97.411","0.005","90","","932.37","0.15","150","","150","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C9 H8 I N O2 -","- C9 H8 I N O2 -","- C36 H32 I4 N4 O8 -","4","1","","Deng, Bo-Liang; Hartman, Tracy L.; Buckheit, Jr, Robert W; Pannecouque, Christophe; De Clercq, Erik; Fanwick, Phillip E.; Cushman, Mark","Synthesis, anti-HIV activity, and metabolic stability of new alkenyldiarylmethane HIV-1 non-nucleoside reverse transcriptase inhibitors.","Journal of medicinal chemistry","2005","48","19","6140","6155","10.1021/jm050452s","","","0.71073","MO-Kα","","0.037","0.029","","","0.071","0.074","","","","","","1.065","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506355","7.7485","0.0008","18.294","0.003","18.356","0.004","90","","92.129","0.011","90","","2600.2","0.8","140","2","140","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","cis,cis,trans-diamminedichlorodibenzoylplatinum(IV)","","- C22 H32 Cl2 N2 O6 Pt -","- C22 H32 Cl2 N2 O6 Pt -","- C88 H128 Cl8 N8 O24 Pt4 -","4","1","","Ang, Wee Han; Pilet, Sébastien; Scopelliti, Rosario; Bussy, François; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.","Synthesis and characterization of platinum(IV) anticancer drugs with functionalized aromatic carboxylate ligands: influence of the ligands on drug efficacies and uptake.","Journal of medicinal chemistry","2005","48","25","8060","8069","10.1021/jm0506468","","","0.71073","MoKα","","0.0639","0.0485","","","0.0917","0.1003","","","","","","1.166","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506356","23.951","0.002","7.8455","0.0013","32.732","0.003","90","","110.353","0.008","90","","5766.6","1.2","140","2","140","2","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","cis,cis,trans-diamminedichlorobis(4-vinylbenzoyl)platinum(IV)","","- C26 H36 Cl2 N2 O6 Pt -","- C26 H36 Cl2 N2 O6 Pt -","- C208 H288 Cl16 N16 O48 Pt8 -","8","1","","Ang, Wee Han; Pilet, Sébastien; Scopelliti, Rosario; Bussy, François; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.","Synthesis and characterization of platinum(IV) anticancer drugs with functionalized aromatic carboxylate ligands: influence of the ligands on drug efficacies and uptake.","Journal of medicinal chemistry","2005","48","25","8060","8069","10.1021/jm0506468","","","0.71073","MoKα","","0.0703","0.0537","","","0.1116","0.1172","","","","","","1.162","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506357","7.8196","0.0008","12.2969","0.0011","16.4366","0.0015","81.492","0.008","77.063","0.008","88.498","0.007","1523.4","0.3","140","2","140","2","","","","","","","","6","P -1","-P 1","2","","cis,cis,trans-diamminedichlorobis(4-cyanobenzoyl)platinum(IV)","","- C24 H30 Cl2 N4 O6 Pt -","- C24 H30 Cl2 N4 O6 Pt -","- C48 H60 Cl4 N8 O12 Pt2 -","2","1","","Ang, Wee Han; Pilet, Sébastien; Scopelliti, Rosario; Bussy, François; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.","Synthesis and characterization of platinum(IV) anticancer drugs with functionalized aromatic carboxylate ligands: influence of the ligands on drug efficacies and uptake.","Journal of medicinal chemistry","2005","48","25","8060","8069","10.1021/jm0506468","","","0.71073","MoKα","","0.0682","0.0609","","","0.1564","0.1603","","","","","","1.167","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506358","8.9038","0.0007","12.4327","0.0012","12.8543","0.0014","62.59","0.011","82.906","0.008","72.039","0.009","1201.4","0.2","140","2","140","2","","","","","","","","6","P -1","-P 1","2","","cis,cis,trans-diamminedichlorobis(2-carboxylbenzoyl)platinum(IV)","","- C20 H24 Cl2 N2 O9 Pt -","- C20 H24 Cl2 N2 O9 Pt -","- C40 H48 Cl4 N4 O18 Pt2 -","2","1","","Ang, Wee Han; Pilet, Sébastien; Scopelliti, Rosario; Bussy, François; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.","Synthesis and characterization of platinum(IV) anticancer drugs with functionalized aromatic carboxylate ligands: influence of the ligands on drug efficacies and uptake.","Journal of medicinal chemistry","2005","48","25","8060","8069","10.1021/jm0506468","","","0.71073","MoKα","","0.0547","0.0516","","","0.1487","0.1502","","","","","","1.182","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506359","15.6681","0.0003","15.6681","0.0003","17.4559","0.0007","90","","90","","120","","3711.12","0.18","154","2","154","2","","","","","","","","4","P 31","P 31","144","Doxoform","","","- C57 H58 N2 O22 -","- C57 H58 N2 O22 -","- C171 H174 N6 O66 -","3","1","","Post, Glen C.; Barthel, Benjamin L.; Burkhart, David J.; Hagadorn, John R.; Koch, Tad H.","Doxazolidine, a proposed active metabolite of doxorubicin that cross-links DNA.","Journal of medicinal chemistry","2005","48","24","7648","7657","10.1021/jm050678v","","","0.71073","MoKα","","0.1732","0.1071","","","0.2781","0.3144","","","","","","1.025","","","","has coordinates","201954","2020-10-21","18:00:00",""