# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T08:29:13+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 'Molecular pharmaceutics') AND volume = 11 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
"1514187","21.452","0.005","21.452","0.005","13.2","0.003","90","","90","","90","","6074","2","293","2","293","2","","","","","","","","4","I 41/a :2","-I 4ad","88","","","","- C20 H14 N2 O -","- C20 H14 N2 O -","- C320 H224 N32 O16 -","16","1","","Barilli, Amelia; Atzeri, Corrado; Bassanetti, Irene; Ingoglia, Filippo; Dall'asta, Valeria; Bussolati, Ovidio; Maffini, Monica; Mucchino, Claudio; Marchio, Luciano","Oxidative stress induced by copper and iron complexes with 8-hydroxyquinoline derivatives causes paraptotic death of HeLa cancer cells.","Molecular pharmaceutics","2014","11","4","1151","","10.1021/mp400592n","","","0.71073","MoKα","","0.0923","0.0522","","","0.1108","0.1305","","","","","","1.002","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514188","7.432","0.002","10.432","0.002","10.526","0.002","74.242","0.003","77.299","0.003","72.252","0.003","739.6","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H17 N O2 -","- C18 H17 N O2 -","- C36 H34 N2 O4 -","2","1","","Barilli, Amelia; Atzeri, Corrado; Bassanetti, Irene; Ingoglia, Filippo; Dall'asta, Valeria; Bussolati, Ovidio; Maffini, Monica; Mucchino, Claudio; Marchio, Luciano","Oxidative stress induced by copper and iron complexes with 8-hydroxyquinoline derivatives causes paraptotic death of HeLa cancer cells.","Molecular pharmaceutics","2014","11","4","1151","","10.1021/mp400592n","","","0.71073","MoKα","","0.085","0.041","","","0.0904","0.1087","","","","","","1.008","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514189","9.952","0.001","13.391","0.002","10.197","0.001","90","0.005","99.739","0.002","90","0.005","1339.3","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H15 N O2 -","- C17 H15 N O2 -","- C68 H60 N4 O8 -","4","1","","Barilli, Amelia; Atzeri, Corrado; Bassanetti, Irene; Ingoglia, Filippo; Dall'asta, Valeria; Bussolati, Ovidio; Maffini, Monica; Mucchino, Claudio; Marchio, Luciano","Oxidative stress induced by copper and iron complexes with 8-hydroxyquinoline derivatives causes paraptotic death of HeLa cancer cells.","Molecular pharmaceutics","2014","11","4","1151","","10.1021/mp400592n","","","0.71073","MoKα","","0.056","0.0399","","","0.1037","0.1146","","","","","","1.007","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514190","24.782","0.007","7.293","0.002","15.647","0.004","90","","92.667","0.004","90","","2824.9","1.3","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C36 H28 Cu N2 O4 -","- C36 H28 Cu N2 O4 -","- C144 H112 Cu4 N8 O16 -","4","0.5","","Barilli, Amelia; Atzeri, Corrado; Bassanetti, Irene; Ingoglia, Filippo; Dall'asta, Valeria; Bussolati, Ovidio; Maffini, Monica; Mucchino, Claudio; Marchio, Luciano","Oxidative stress induced by copper and iron complexes with 8-hydroxyquinoline derivatives causes paraptotic death of HeLa cancer cells.","Molecular pharmaceutics","2014","11","4","1151","","10.1021/mp400592n","","","0.71073","MoKα","","0.1171","0.059","","","0.1236","0.1475","","","","","","1.003","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514191","10.167","0.001","21.499","0.001","12.025","0.001","90","","93.542","0.002","90","","2623.4","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C34 H24 Cu N2 O4 -","- C34 H24 Cu N2 O4 -","- C136 H96 Cu4 N8 O16 -","4","1","","Barilli, Amelia; Atzeri, Corrado; Bassanetti, Irene; Ingoglia, Filippo; Dall'asta, Valeria; Bussolati, Ovidio; Maffini, Monica; Mucchino, Claudio; Marchio, Luciano","Oxidative stress induced by copper and iron complexes with 8-hydroxyquinoline derivatives causes paraptotic death of HeLa cancer cells.","Molecular pharmaceutics","2014","11","4","1151","","10.1021/mp400592n","","","0.71073","MoKα","","0.0481","0.0356","","","0.0952","0.1024","","","","","","1.012","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517277","10.3994","0.0002","12.5671","0.0002","12.064","0.0002","90","","90","","90","","1576.65","0.05","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Codeine Monohydrate","(5a,6a)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol monohydrate","","- C18 H23 N O4 -","- C18 H23 N O4 -","- C72 H92 N4 O16 -","4","1","","Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.","Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches.","Molecular pharmaceutics","2014","11","9","3145","3163","10.1021/mp500334z","","x-ray","1.5418","CuKα","","0.0307","0.03","","","0.0782","0.0789","","","","","","1.036","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517278","6.7621","0.0005","12.9315","0.0009","20.308","0.0014","90","","90","","90","","1775.8","0.2","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Codeine Hydrochloride Dihydrate","(5a,6a)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol hydrochloride dihydrate","","- C18 H26 Cl N O5 -","- C18 H26 Cl N O5 -","- C72 H104 Cl4 N4 O20 -","4","1","","Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.","Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches.","Molecular pharmaceutics","2014","11","9","3145","3163","10.1021/mp500334z","","x-ray","0.71073","MoKα","","0.0287","0.0257","","","0.0637","0.0647","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517279","7.14435","0.00017","13.2304","0.0003","16.5408","0.0004","90","","90","","90","","1563.48","0.06","173","2","173","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Codeine Hydrochloride Anhydrate I","(5a,6a)-7,8-didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol hydrochloride","","- C18 H22 Cl N O3 -","- C18 H22 Cl N O3 -","- C72 H88 Cl4 N4 O12 -","4","1","","Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.","Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches.","Molecular pharmaceutics","2014","11","9","3145","3163","10.1021/mp500334z","","x-ray","0.71073","MoKα","","0.032","0.0298","","","0.0727","0.0739","","","","","","1.053","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517280","7.08246","0.00018","13.1493","0.0003","18.0581","0.0005","90","","90","","90","","1681.74","0.07","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Ethylmorphine Monohydrate","(5a,6a)-7,8-didehydro-4,5-epoxy-3-ethoxy-17-methylmorphinan-6-ol","","- C19 H25 N O4 -","- C19 H25 N O4 -","- C76 H100 N4 O16 -","4","1","","Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.","Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches.","Molecular pharmaceutics","2014","11","9","3145","3163","10.1021/mp500334z","","x-ray","0.71073","MoKα","","0.0334","0.0308","","","0.0725","0.0738","","","","","","1.053","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517281","6.8715","0.0002","13.3924","0.0004","20.4176","0.0005","90","","90","","90","","1878.95","0.09","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Ethylmorphine Hydrochloride Dihydrate","(5a,6a)-7,8-didehydro-4,5-epoxy-3-ethoxy-17-methylmorphinan-6-ol hydrochloride dihydrate","","- C19 H28 Cl N O5 -","- C19 H28 Cl N O5 -","- C76 H112 Cl4 N4 O20 -","4","1","","Braun, Doris E.; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J.","Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches.","Molecular pharmaceutics","2014","11","9","3145","3163","10.1021/mp500334z","","x-ray","1.5418","CuKα","","0.043","0.0397","","","0.1055","0.1085","","","","","","0.98","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517742","7.525","0.003","12.138","0.004","12.231","0.004","73.505","0.006","80.547","0.006","80.693","0.006","1048.8","0.6","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H19 Cl2 N5 O4 -","- C21 H19 Cl2 N5 O4 -","- C42 H38 Cl4 N10 O8 -","2","1","","Surov, Artem O.; Voronin, Alexander P.; Manin, Alex N.; Manin, Nikolay G.; Kuzmina, Lyudmila G.; Churakov, Andrei V.; Perlovich, German L.","Pharmaceutical cocrystals of diflunisal and diclofenac with theophylline.","Molecular pharmaceutics","2014","11","10","3707","3715","10.1021/mp5004652","","","0.71073","MoKα","","0.0868","0.0539","","","0.1239","0.1384","","","","","","0.97","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517743","7.0731","0.0004","35.014","0.002","7.6856","0.0004","90","","100.827","0.001","90","","1869.51","0.18","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H16 F2 N4 O5 -","- C20 H16 F2 N4 O5 -","- C80 H64 F8 N16 O20 -","4","1","","Surov, Artem O.; Voronin, Alexander P.; Manin, Alex N.; Manin, Nikolay G.; Kuzmina, Lyudmila G.; Churakov, Andrei V.; Perlovich, German L.","Pharmaceutical cocrystals of diflunisal and diclofenac with theophylline.","Molecular pharmaceutics","2014","11","10","3707","3715","10.1021/mp5004652","","","0.71073","MoKα","","0.0515","0.0394","","","0.0939","0.101","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""