# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-09-28T13:43:47+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 = 10 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
"1504329","9.2494","0.0005","16.5966","0.0009","24.0869","0.0013","90","","100.324","0.001","90","","3637.7","0.3","223","2","223","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Ethyl 1-Benzyl-4-isopropyl-2-oxo-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-b]pyridine-7-carboxylate","","- C20 H24 N2 O3 -","- C20 H24 N2 O3 -","- C160 H192 N16 O24 -","8","2","","Gao, Yongnian; Lam, Yulin","[3 + 2] Cycloaddition Reactions in the Synthesis of Triazolo[4,5-b]pyridin-5-ones and Pyrrolo[3,4-b]pyridin-2-ones","Journal of Combinatorial Chemistry","2008","10","2","327","","10.1021/cc700183a","","","0.71073","MoKα","","0.074","0.0515","","","0.1288","0.1435","","","","","","1.064","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504330","14.6152","0.0005","8.5366","0.0003","17.6486","0.0007","90","","103.961","0.001","90","","2136.87","0.14","223","2","223","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-Benzyl-4-isopropyl-7-tosyl-3,4-dihydro-1H-pyrrolo[3,4-b]pyridin-2(6H)-one","","- C24 H26 N2 O3 S -","- C24 H26 N2 O3 S -","- C96 H104 N8 O12 S4 -","4","1","","Gao, Yongnian; Lam, Yulin","[3 + 2] Cycloaddition Reactions in the Synthesis of Triazolo[4,5-b]pyridin-5-ones and Pyrrolo[3,4-b]pyridin-2-ones","Journal of Combinatorial Chemistry","2008","10","2","327","","10.1021/cc700183a","","","0.71073","MoKα","","0.0498","0.0454","","","0.1208","0.1245","","","","","","1.053","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504331","8.2115","0.0007","24.22","0.002","10.234","0.0009","90","","109.503","0.002","90","","1918.6","0.3","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H26 F3 N O2 -","- C19 H26 F3 N O2 -","- C76 H104 F12 N4 O8 -","4","1","","Mao, Shuli; Probst, Donald; Werner, Stefan; Chen, Jianzhong; Xie, Xiangqun; Brummond, Kay M.","Diverging Rh(I)-Catalyzed Carbocylization Strategy to Prepare a Library of Unique Cyclic Ethers","Journal of Combinatorial Chemistry","2008","10","2","235","","10.1021/cc7001843","","","0.71073","MoKα","","0.0932","0.0607","","","0.1692","0.183","","","","","","1.357","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504332","7.2833","0.0011","18.243","0.003","15.361","0.002","90","","100.865","0.003","90","","2004.4","0.5","294","2","294","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C25 H21 N O5 -","- C25 H21 N O5 -","- C100 H84 N4 O20 -","4","1","","Lai, Jiun-Ting; Shieh, Pei-Shan; Huang, Wei-Hao; Yang, Ding-Yah","Syntheses of Oxazabicycle Library via One-Pot Tandem Reactions","Journal of Combinatorial Chemistry","2008","10","3","381","","10.1021/cc8000025","","","0.71073","MoKα","","0.0652","0.0487","","","0.1468","0.1604","","","","","","1.413","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504333","11.0623","0.0007","14.4745","0.0009","14.5087","0.0009","90","","94.796","0.001","90","","2315","0.3","297","2","297","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C27 H26 N2 O5 -","- C27 H26 N2 O5 -","- C108 H104 N8 O20 -","4","1","","Lai, Jiun-Ting; Shieh, Pei-Shan; Huang, Wei-Hao; Yang, Ding-Yah","Syntheses of Oxazabicycle Library via One-Pot Tandem Reactions","Journal of Combinatorial Chemistry","2008","10","3","381","","10.1021/cc8000025","","x-ray","0.71073","MoKα","","0.0748","0.0567","","","0.1944","0.2156","","","","","","1.27","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1504334","10.2548","0.0005","17.3996","0.0013","21.2408","0.0012","90","","90","","90","","3790","0.4","298","2","298","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C17 H26 N4 O3 -","- C17 H26 N4 O3 -","- C136 H208 N32 O24 -","8","1","","Shaabani, Ahmad; Maleki, Ali; Mofakham, Hamid","Novel Multicomponent One-Pot Synthesis of Tetrahydro-1H-1,5-benzodiazepine-2-carboxamide Derivatives","Journal of Combinatorial Chemistry","2008","10","4","595","","10.1021/cc8000635","","","0.71073","MoKα","","0.1205","0.0837","","","0.1676","0.1842","","","","","","1.157","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504335","7.7322","0.0005","8.2825","0.0005","18.0011","0.0011","77.605","0.001","81.459","0.001","85.056","0.001","1111.71","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H26 Cl2 N2 O2 -","- C25 H26 Cl2 N2 O2 -","- C50 H52 Cl4 N4 O4 -","2","1","","Frankowski, Kevin J.; Neuenswander, Benjamin; Aubé, Jeffrey","Explorations ofStemonaAlkaloid-Inspired Analogues: Skeletal Modification and Functional Group Diversification","Journal of Combinatorial Chemistry","2008","10","5","721","","10.1021/cc800078h","","","0.71073","MoKα","","0.0543","0.051","","","0.131","0.1339","","","","","","1.04","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504336","5.2318","0.0006","8.6863","0.001","13.9249","0.0016","77.485","0.002","81.316","0.002","82.478","0.002","607.53","0.12","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C14 H23 N O2 -","- C14 H23 N O2 -","- C28 H46 N2 O4 -","2","1","","Frankowski, Kevin J.; Neuenswander, Benjamin; Aubé, Jeffrey","Explorations ofStemonaAlkaloid-Inspired Analogues: Skeletal Modification and Functional Group Diversification","Journal of Combinatorial Chemistry","2008","10","5","721","","10.1021/cc800078h","","","0.71073","MoKα","","0.0601","0.0491","","","0.1157","0.1203","","","","","","0.979","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504337","19.3878","0.001","5.1046","0.0003","14.4014","0.0007","90","","109.734","0.001","90","","1341.56","0.12","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H20 N2 O -","- C18 H20 N2 O -","- C72 H80 N8 O4 -","4","1","","Frankowski, Kevin J.; Neuenswander, Benjamin; Aubé, Jeffrey","Explorations ofStemonaAlkaloid-Inspired Analogues: Skeletal Modification and Functional Group Diversification","Journal of Combinatorial Chemistry","2008","10","5","721","","10.1021/cc800078h","","","0.71073","MoKα","","0.05","0.0448","","","0.1204","0.1242","","","","","","1.049","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504338","8.6512","0.0008","15.214","0.0019","17.0046","0.0016","90","","95.071","0.008","90","","2229.4","0.4","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C21 H26 F N3 O2 S -","- C21 H26 F N3 O2 S -","- C84 H104 F4 N12 O8 S4 -","4","1","","Shaabani, Ahmad; Maleki, Ali; Mofakham, Hamid; Khavasi, Hamid Reza","Novel Isocyanide-Based Three-Component One-Pot Synthesis of Cyanophenylamino-acetamide Derivatives","Journal of Combinatorial Chemistry","2008","10","6","883","","10.1021/cc800099r","","","0.71073","MoKα","","0.1169","0.0837","","","0.1896","0.198","","","","","","1.039","","","","has coordinates","176435","2020-10-21","18:00:00",""