# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T04:36:14+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 combinatorial chemistry') AND volume = 12 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
"1502626","7.9826","0.0001","15.1896","0.0002","14.0058","0.0002","90","","106.311","0.001","90","","1629.89","0.04","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C17 H16 Br N O3 S -","- C17 H16 Br N O3 S -","- C68 H64 Br4 N4 O12 S4 -","4","1","","Yao, Chang-Sheng; Wang, Cui-Hua; Jiang, Bei; Tu, Shu-Jiang","One-pot combinatorial synthesis of 4-aryl-1H-thiopyrano[3,4-b]pyridine-5-one derivatives.","Journal of combinatorial chemistry","2010","12","4","472","475","10.1021/cc100017f","","","0.71073","MoKα","","0.0993","0.0636","","","0.1536","0.1723","","","","","","1.071","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502627","14.7445","0.0002","11.168","0.0002","15.5403","0.0003","90","","111.725","0.001","90","","2377.21","0.07","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C27 H26 Cl N O2 S -","- C27 H26 Cl N O2 S -","- C108 H104 Cl4 N4 O8 S4 -","4","1","","Yao, Chang-Sheng; Wang, Cui-Hua; Jiang, Bei; Tu, Shu-Jiang","One-pot combinatorial synthesis of 4-aryl-1H-thiopyrano[3,4-b]pyridine-5-one derivatives.","Journal of combinatorial chemistry","2010","12","4","472","475","10.1021/cc100017f","","","0.71073","MoKα","","0.0676","0.045","","","0.1115","0.125","","","","","","1.055","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502628","22.27","0.002","11.0361","0.0006","19.418","0.001","90","","97.983","0.002","90","","4726.2","0.6","299.1","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C24 H27 Cl2 N3 O S -","- C24 H27 Cl2 N3 O S -","- C192 H216 Cl16 N24 O8 S8 -","8","1","","Han, Minsoo; Nam, Kee Dal; Shin, Dongyun; Jeong, Nakcheol; Hahn, Hoh-Gyu","Exploration of novel 2-alkylimino-1,3-thiazolines: T-type calcium channel inhibitory activity.","Journal of combinatorial chemistry","2010","12","4","518","530","10.1021/cc100041m","","","0.7107","MoKα","","","0.041","","","","0.119","","","","","","1.101","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1502629","38.497","0.008","12.466","0.003","11.636","0.003","90","","99.309","0.005","90","","5511","2","296.1","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C30 H34 Cl N3 O2 S -","- C30 H34 Cl N3 O2 S -","- C240 H272 Cl8 N24 O16 S8 -","8","1","","Han, Minsoo; Nam, Kee Dal; Shin, Dongyun; Jeong, Nakcheol; Hahn, Hoh-Gyu","Exploration of novel 2-alkylimino-1,3-thiazolines: T-type calcium channel inhibitory activity.","Journal of combinatorial chemistry","2010","12","4","518","530","10.1021/cc100041m","","","0.7107","MoKα","","","0.163","","","","0.438","","","","","","1.158","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1502630","9.6423","0.0011","20.332","0.002","7.4807","0.0009","90","","97.331","0.002","90","","1454.6","0.3","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H17 F O3 -","- C17 H17 F O3 -","- C68 H68 F4 O12 -","4","1","","Ramachary, Dhevalapally B.; Ramakumar, Kinthada; Bharanishashank, Adluri; Narayana, Vidadala V.","Sequential one-pot combination of multireactions through multicatalysis: a general approach to rapid assembly of functionalized push-pull olefins, phenols, and 2-methyl-2H-chromenes.","Journal of combinatorial chemistry","2010","12","6","855","876","10.1021/cc100104k","","","0.71073","MoKα","","0.0506","0.0436","","","0.1028","0.1071","","","","","","1.063","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502631","8.025","0.003","8.415","0.003","14.351","0.006","87.633","0.008","83.514","0.006","61.76","0.005","848.2","0.6","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H19 N O5 -","- C19 H19 N O5 -","- C38 H38 N2 O10 -","2","1","","Ramachary, Dhevalapally B.; Ramakumar, Kinthada; Bharanishashank, Adluri; Narayana, Vidadala V.","Sequential one-pot combination of multireactions through multicatalysis: a general approach to rapid assembly of functionalized push-pull olefins, phenols, and 2-methyl-2H-chromenes.","Journal of combinatorial chemistry","2010","12","6","855","876","10.1021/cc100104k","","","0.71073","MoKα","","0.1298","0.0884","","","0.1894","0.2121","","","","","","1.074","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502632","17.3823","0.0017","5.3652","0.0005","16.7899","0.0017","90","","109.752","0.002","90","","1473.7","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H14 N2 O2 -","- C19 H14 N2 O2 -","- C76 H56 N8 O8 -","4","1","","Li, Dewen; Duan, Shudong; Hu, Youhong","Three-component one-pot approach to synthesize benzopyrano[4,3-d]pyrimidines.","Journal of combinatorial chemistry","2010","12","6","895","899","10.1021/cc100173b","","","0.71073","MoKα","","0.0668","0.048","","","0.1174","0.128","","","","","","0.982","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502633","11.0619","0.0012","11.2598","0.0013","17.5329","0.0019","90","","93.662","0.001","90","","2179.3","0.4","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C25 H20 N4 S2 -","- C25 H20 N4 S2 -","- C100 H80 N16 S8 -","4","1","","Han, Zheng-Guo; Miao, Chun-Bao; Shi, Feng; Ma, Ning; Zhang, Ge; Tu, Shu-Jiang","Diversity Synthesis of N-Substituted 2-Amino-1,6-naphthyridine Derivatives under Microwave Irradiation","Journal of Combinatorial Chemistry","2010","12","1","16","","10.1021/cc900030e","","","0.71073","MoKα","","0.3127","0.0665","","","0.0863","0.1204","","","","","","0.808","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502634","27.1869","0.0006","10.2149","0.0002","34.7688","0.0009","90","","106.095","0.001","90","","9277.2","0.4","140","2","140","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H35 N3 O2.5 S0.5 -","- C22 H35 N3 O2.5 S0.5 -","- C352 H560 N48 O40 S8 -","16","2","","Shaabani, Ahmad; Maleki, Ali; Hajishaabanha, Fatemeh; Mofakham, Hamid; Seyyedhamzeh, Mozhdeh; Mahyari, Mojtaba; Ng, Seik Weng","Novel Syntheses of Tetrahydrobenzodiazepines and Dihydropyrazines via Isocyanide-Based Multicomponent Reactions of Diamines","Journal of Combinatorial Chemistry","2010","12","1","186","","10.1021/cc900125a","","","0.71073","MoKα","","0.1044","0.0603","","","0.1446","0.1678","","","","","","1.03","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502635","5.7118","0.0002","25.8049","0.001","11.8905","0.0006","90","","94.801","0.003","90","","1746.42","0.13","140","2","140","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H25 N3 O2 -","- C18 H25 N3 O2 -","- C72 H100 N12 O8 -","4","1","","Shaabani, Ahmad; Maleki, Ali; Hajishaabanha, Fatemeh; Mofakham, Hamid; Seyyedhamzeh, Mozhdeh; Mahyari, Mojtaba; Ng, Seik Weng","Novel Syntheses of Tetrahydrobenzodiazepines and Dihydropyrazines via Isocyanide-Based Multicomponent Reactions of Diamines","Journal of Combinatorial Chemistry","2010","12","1","186","","10.1021/cc900125a","","","0.71073","MoKα","","0.1449","0.0806","","","0.1985","0.2388","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502636","9.2085","0.0009","9.6607","0.001","11.2222","0.0013","77.053","0.001","80.455","0.002","71.635","0.002","918.49","0.17","297","2","297","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H21 N O3 -","- C23 H21 N O3 -","- C46 H42 N2 O6 -","2","1","","Lin, Chi-Hui; Chen, Jhih-Rong; Yang, Ding-Yah","Syntheses of Quaternary Carbon-Containing Oxazatricycle and Spiropyran Libraries via Multicomponent Reactions and Their Molecular Switching Properties","Journal of Combinatorial Chemistry","2010","12","1","119","","10.1021/cc900127g","","x-ray","0.71073","MoKα","","0.0696","0.0494","","","0.1328","0.1484","","","","","","1.045","","","","has coordinates","198633","2020-10-21","18:00:00",""
"1502637","9.6289","0.0018","12.161","0.002","13.927","0.003","75.761","0.004","89.878","0.004","70.641","0.004","1485.7","0.5","297","2","297","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H29 N O5 -","- C31 H29 N O5 -","- C62 H58 N2 O10 -","2","1","","Lin, Chi-Hui; Chen, Jhih-Rong; Yang, Ding-Yah","Syntheses of Quaternary Carbon-Containing Oxazatricycle and Spiropyran Libraries via Multicomponent Reactions and Their Molecular Switching Properties","Journal of Combinatorial Chemistry","2010","12","1","119","","10.1021/cc900127g","","x-ray","0.71073","MoKα","","0.1196","0.0778","","","0.228","0.2627","","","","","","1.122","","","","has coordinates","198633","2020-10-21","18:00:00",""
"1502638","14.7393","0.0004","10.7465","0.0003","25.4251","0.0007","90","","90","","90","","4027.23","0.19","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","4-(4-Bromophenyl)-6-(1<i>H</i>-indol-3-yl)-2,2'-bipyridine-5-carbonitrile","","- C25 H15 Br N4 -","- C25 H15 Br N4 -","- C200 H120 Br8 N32 -","8","1","BT2842","Thirumurugan, Prakasam; Nandakumar, A.; Muralidharan, D.; Perumal, Paramasivan T.","Simple and Convenient Approach to the Kr€ohnke Pyridine Type Synthesis of Functionalized Indol-3-yl Pyridine Derivatives Using 3-Cyanoacetyl Indole","Journal of Combinatorial Chemistry","2010","12","1","161","","10.1021/cc9001394","","","0.71073","MoKα","","0.0934","0.0401","","","0.0949","0.1202","","","","","","0.991","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502639","8.0158","0.0009","10.0261","0.0012","14.3653","0.0017","72.26","0.006","79.42","0.006","78.224","0.006","1067.3","0.2","298","2","298","2","","","","","","","","4","P -1","-P 1","2","4-(2,4-Dichlorophenyl)-1,4-dihydro-2-(1H-indol-3-yl)-6-(pyridine-3- carbonitrile","4-(2,4-Dichlorophenyl)-2-(1<i>H</i>-indol-3-yl)-6-(2-pyridyl)- 1,4-dihydropyridine-4-carbonitrile","","- C25 H16 Cl2 N4 -","- C25 H16 Cl2 N4 -","- C50 H32 Cl4 N8 -","2","1","BT2767","Thirumurugan, Prakasam; Nandakumar, A.; Muralidharan, D.; Perumal, Paramasivan T.","Simple and Convenient Approach to the Kr€ohnke Pyridine Type Synthesis of Functionalized Indol-3-yl Pyridine Derivatives Using 3-Cyanoacetyl Indole","Journal of Combinatorial Chemistry","2010","12","1","161","","10.1021/cc9001394","","","0.71073","MoKα","","0.0534","0.0436","","","0.1237","0.1397","","","","","","1.079","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502640","10.0307","0.0012","22.446","0.003","17.932","0.003","90","","90.991","0.004","90","","4036.8","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-(2, 4-Dichlorophenyl)-6-(1H-indol-3-yl)-2,2'-bipyridine-5-carbonitrile","4-(2, 4-Dichlorophenyl)-6-(1<i>H</i>-indol-3-yl)-2,2'-bipyridine-5-carbonitrile","","- C25 H14 Cl2 N4 -","- C25 H14 Cl2 N4 -","- C200 H112 Cl16 N32 -","8","2","BT2890","Thirumurugan, Prakasam; Nandakumar, A.; Muralidharan, D.; Perumal, Paramasivan T.","Simple and Convenient Approach to the Kr€ohnke Pyridine Type Synthesis of Functionalized Indol-3-yl Pyridine Derivatives Using 3-Cyanoacetyl Indole","Journal of Combinatorial Chemistry","2010","12","1","161","","10.1021/cc9001394","","","0.71073","MoKα","","0.0716","0.0426","","","0.1135","0.141","","","","","","1.062","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502641","9.2367","0.0006","9.6213","0.0013","10.4565","0.0008","103.872","0.006","114.049","0.004","92.266","0.006","813.92","0.14","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H18 Cl N O -","- C21 H18 Cl N O -","- C42 H36 Cl2 N2 O2 -","2","1","","Wang, Xiang-Shan; Zhou, Jie; Yin, Ming-Yue; Yang, Ke; Tu, Shu-Jiang","Efficient and highly selective method for the synthesis of benzo(naphtho)quinoline derivatives catalyzed by iodine.","Journal of combinatorial chemistry","2010","12","2","266","269","10.1021/cc900165j","","","0.71073","MoKα","","0.0572","0.0426","","","0.1057","0.1153","","","","","","1.058","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502642","9.1128","0.001","10.1416","0.0012","10.6352","0.0013","76.379","0.008","81.633","0.008","74.199","0.008","915.66","0.19","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H20 F N O -","- C25 H20 F N O -","- C50 H40 F2 N2 O2 -","2","1","","Wang, Xiang-Shan; Zhou, Jie; Yin, Ming-Yue; Yang, Ke; Tu, Shu-Jiang","Efficient and highly selective method for the synthesis of benzo(naphtho)quinoline derivatives catalyzed by iodine.","Journal of combinatorial chemistry","2010","12","2","266","269","10.1021/cc900165j","","","0.71073","MoKα","","0.1259","0.0923","","","0.2513","0.2745","","","","","","1.081","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502643","9.7976","0.0014","11.3938","0.0017","11.8365","0.0019","90","","120.442","0.008","90","","1139.2","0.3","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H16 N2 O -","- C12 H16 N2 O -","- C48 H64 N8 O4 -","4","1","","Wang, Xiang-Shan; Yang, Ke; Zhou, Jie; Tu, Shu-Jiang","Facile Method for the Combinatorial Synthesis of 2,2-Disubstituted Quinazolin-4(1H)-one Derivatives Catalyzed by Iodine in Ionic Liquids","Journal of Combinatorial Chemistry","2010","12","4","417","421","10.1021/cc900174p","","","0.71073","MoKα","","0.1619","0.1253","","","0.327","0.3563","","","","","","1.197","","","","has coordinates","219057","2020-10-21","18:00:00",""
"1502644","39.9096","0.0012","11.2986","0.0003","29.634","0.001","90","","131.752","0.003","90","","9969","0.7","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C14 H18 N2 O -","- C14 H18 N2 O -","- C448 H576 N64 O32 -","32","4","","Wang, Xiang-Shan; Yang, Ke; Zhou, Jie; Tu, Shu-Jiang","Facile Method for the Combinatorial Synthesis of 2,2-Disubstituted Quinazolin-4(1H)-one Derivatives Catalyzed by Iodine in Ionic Liquids","Journal of Combinatorial Chemistry","2010","12","4","417","421","10.1021/cc900174p","","","0.71073","MoKα","","0.0893","0.0637","","","0.1871","0.2108","","","","","","1.063","","","","has coordinates","219057","2020-10-21","18:00:00",""
"1502645","6.9285","0.0002","14.9028","0.0004","10.7454","0.0003","90","","94.45","0.002","90","","1106.16","0.05","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H14 N2 O S -","- C12 H14 N2 O S -","- C48 H56 N8 O4 S4 -","4","1","","Wang, Xiang-Shan; Yang, Ke; Zhou, Jie; Tu, Shu-Jiang","Facile Method for the Combinatorial Synthesis of 2,2-Disubstituted Quinazolin-4(1H)-one Derivatives Catalyzed by Iodine in Ionic Liquids","Journal of Combinatorial Chemistry","2010","12","4","417","421","10.1021/cc900174p","","","0.71073","MoKα","","0.0599","0.039","","","0.0872","0.0972","","","","","","1.029","","","","has coordinates","219057","2020-10-21","18:00:00",""
"1502646","4.906","0.0003","9.9103","0.0007","14.4818","0.0011","91.786","0.002","104.35","0.001","110.743","0.001","632.4","0.08","223","2","223","2","","","","","","","","5","P -1","-P 1","2","","2-(Benzylthio)-7-methylimidazo[1,2-a]pyrimidin-5(1H)-one","","- C14 H13 N3 O S -","- C14 H13 N3 O S -","- C28 H26 N6 O2 S2 -","2","1","","Soh, Chai Hoon; Lam, Yulin","Microwave-assisted synthesis of substituted 2-(benzylthio)imidazo[1,2a]pyrimidin-5-ones.","Journal of combinatorial chemistry","2010","12","2","286","291","10.1021/cc900176x","","","0.71073","MoKα","","0.0633","0.0485","","","0.1177","0.1252","","","","","","1.047","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502647","19.8028","0.001","5.2167","0.0003","17.3692","0.0009","90","","108.081","0.001","90","","1705.72","0.16","223","2","223","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-(Benzylthio)-1-cyclopentyl-7-methylimidazo[1,2-a]pyrimidin-5(1H)-one","","- C19 H21 N3 O S -","- C19 H21 N3 O S -","- C76 H84 N12 O4 S4 -","4","1","","Soh, Chai Hoon; Lam, Yulin","Microwave-assisted synthesis of substituted 2-(benzylthio)imidazo[1,2a]pyrimidin-5-ones.","Journal of combinatorial chemistry","2010","12","2","286","291","10.1021/cc900176x","","","0.71073","MoKα","","0.055","0.0483","","","0.1199","0.125","","","","","","1.039","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502648","17.4388","0.0009","15.7401","0.0008","14.454","0.0008","90","","105.718","0.001","90","","3819.1","0.3","223","2","223","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2-(benzylthio)-7-methyl-5-oxo-1,5-dihydroimidazo[1,2-a]pyrimidine-6-carbaldehyde","","- C22 H19 N3 O2 S -","- C22 H19 N3 O2 S -","- C176 H152 N24 O16 S8 -","8","1","","Soh, Chai Hoon; Lam, Yulin","Microwave-assisted synthesis of substituted 2-(benzylthio)imidazo[1,2a]pyrimidin-5-ones.","Journal of combinatorial chemistry","2010","12","2","286","291","10.1021/cc900176x","","","0.71073","MoKα","","0.0478","0.0419","","","0.1129","0.1171","","","","","","1.053","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502649","6.9999","0.0004","17.428","0.001","13.8297","0.0008","90","","96.91","0.001","90","","1674.89","0.17","223","2","223","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(6-Amino-2-benzylsulfanyl-5-phenyl-pyrimidin-4-yloxy)-acetonitrile","","- C19 H16 N4 O S -","- C19 H16 N4 O S -","- C76 H64 N16 O4 S4 -","4","1","","Soh, Chai Hoon; Lam, Yulin","Microwave-assisted synthesis of substituted 2-(benzylthio)imidazo[1,2a]pyrimidin-5-ones.","Journal of combinatorial chemistry","2010","12","2","286","291","10.1021/cc900176x","","","0.71073","MoKα","","0.0481","0.0422","","","0.1053","0.1091","","","","","","1.027","","","","has coordinates","176729","2020-10-21","18:00:00",""