# Search results of SQL query from the Crystallography Open Database # Date and time performed: 2025-12-08T06:26:42+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 'ACS combinatorial science') AND volume = 15 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 "4507419","9.2552","0.0008","10.3088","0.0009","20.2933","0.0019","90","","90","","90","","1936.2","0.3","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","compound 5c","anti-12-Hydroxy-4-tert-butyl-6-methyl-10,11-benzo-5,16-dioxa-3,9- diazatetracyclo[11.2.1.0^1,9^.0^3,7^]hexadeca-10,14-diene-2,8-dione","","- C21 H24 N2 O5 -","- C21 H24 N2 O5 -","- C84 H96 N8 O20 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0568","0.0506","","","0.1435","0.1509","","","","","","1.039","","","","has coordinates","301842","2025-08-21","00:37:19","" "4507420","7.4316","0.0003","22.6244","0.0009","10.7533","0.0004","90","","90","","90","","1808.01","0.12","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","compound 5d","anti-12-Hydroxy-4-phenyl-10,11-benzo-5,16-dioxa-3,9- diazatetracyclo[11.2.1.0^1,9^.0^3,7^]hexadeca-10,14-diene-2,8-dione","","- C22 H19 N2 O5 -","- C22 H18 N2 O5 -","- C88 H72 N8 O20 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.1223","0.1096","","","0.1631","0.1692","","","","","","1.226","","","","has coordinates","179610","2020-10-21","18:00:00","" "4507421","7.9958","0.0002","10.2771","0.0002","22.7057","0.0005","90","","90","","90","","1865.81","0.07","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Compound 5e","anti-12-Hydroxy-4-tert-butyl-10,11-benzo-16-oxa-5-thia-3,9- diazatetracyclo[11.2.1.0^1,9^.0^3,7^]hexadeca-10,14-diene-2,8-dione","","- C20 H23 N2 O4 S -","- C20 H22 N2 O4 S -","- C80 H88 N8 O16 S4 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0281","0.0277","","","0.082","0.0834","","","","","","0.618","","","","has coordinates","179610","2020-10-21","18:00:00","" "4507422","5.373","0.0009","9.8442","0.0016","13.799","0.002","72.286","0.008","89.897","0.008","89.973","0.008","695.26","0.19","296","2","296","2","","","","","","","","4","P 1","P 1","1","compound 5a","anti-12-Hydroxy-10,11-benzo-5,16-dioxa-3,9- diazatetracyclo[11.2.1.0^1,9^.0^3,7^]hexadeca-10,14-diene-2,8-dione","","- C16 H14 N2 O5 -","- C16 H14 N2 O5 -","- C32 H28 N4 O10 -","2","2","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0548","0.0379","","","0.1252","0.1395","","","","","","0.604","","","","has coordinates","301842","2025-08-21","00:37:19","" "4507423","7.2733","0.0002","11.3442","0.0004","22.914","0.0007","90","","90","","90","","1890.63","0.1","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Compound 7d","syn-4-Hydroxy-12-phenyl-2,3-benzo-8,13-dioxa-1,11-diazatetracyclo [7.7.01,9.0^5,9^.0^11,15^]hexadeca-2,6-diene-10,16-dione","","- C22 H18 N2 O5 -","- C22 H18 N2 O5 -","- C88 H72 N8 O20 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0637","0.0449","","","0.1073","0.1173","","","","","","1.03","","","","has coordinates","301842","2025-08-21","00:37:19","" "4507424","8.9205","0.0002","12.2652","0.0003","15.6666","0.0004","90","","90","","90","","1714.11","0.07","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Compound 8b","anti-1-Hydroxy-5,10-dioxa-8,14-diaza-11-methyl- hexacyclo[13.6.1.0^2,6^.0^6,14^.0^8,12^.0^19,22^]doeicos- 3,15,17,19(22)-tetraene-7,13-dione","","- C19 H17 N2 O5 -","- C19 H18 N2 O5 -","- C76 H72 N8 O20 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.045","0.0449","","","0.184","0.1846","","","","","","0.885","","","","has coordinates","179610","2020-10-21","18:00:00","" "4507425","8.4613","0.0001","11.7986","0.0002","17.321","0.0003","90","","90","","90","","1729.18","0.05","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Compound 10b","syn-1-Hydroxy-10-methyl-9,23-dioxa-7,13-diazahexacyclo [12.7.1.1.0^5,13^.0^7,11^.0^18,22^]trieicos-3,14,16,18(22)-tetraene-6,12-dione","","- C20 H20 N2 O5 -","- C20 H20 N2 O5 -","- C80 H80 N8 O20 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0268","0.0264","","","0.0746","0.0754","","","","","","0.933","","","","has coordinates","301842","2025-08-21","00:37:19","" "4507426","7.1189","0.0001","7.5252","0.0001","8.242","0.0001","104.816","0.001","115.534","0.001","96.832","0.001","371.632","0.01","296","2","296","2","","","","","","","","4","P 1","P 1","1","Compound 1c","(2R,4S,5R)-2-tert-Butyl-3-(furan-2-carbonyl)-5- methyloxazolidine-4-carboxylic acid","","- C14 H19 N O5 -","- C14 H19 N O5 -","- C14 H19 N O5 -","1","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0348","0.0347","","","0.0915","0.092","","","","","","0.99","","","","has coordinates","301842","2025-08-21","00:37:19","" "4507427","8.8621","0.0004","9.5987","0.0004","20.0726","0.0008","90","","90","","90","","1707.47","0.13","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","syn-1-Hydroxy-9-thia-23-oxa-7,13-diaza- hexacyclo[12.7.1.12,5.05,13.07,11.018,22]trieicos- 3,14,16,18(22)-tetraene-6,12-dione","compound 10f","","- C19 H18 N2 O4 S -","- C18.993 H18 N2 O4 S -","- C75.972 H72 N8 O16 S4 -","4","1","","Nandurkar, Nitin S.; Kumar, N. N. Bhuvan; Mukhina, Olga A.; Kutateladze, Andrei G.","Photoassisted Access to Enantiopure Conformationally Locked Ribofuranosylamines Spiro-Linked to Oxazolidino-Diketopiperazines.","ACS Combinatorial Science","2013","15","1","73","","10.1021/co3001296","","","0.71073","MoKα","","0.0312","0.0307","","","0.0814","0.0825","","","","","","1.014","","","","has coordinates","179610","2020-10-21","18:00:00","" "4507428","7.942","0.005","9.763","0.007","12.245","0.009","93.077","0.011","95.394","0.011","108.561","0.012","892.6","1.1","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H13 Cl N2 O3 S -","- C20 H13 Cl N2 O3 S -","- C40 H26 Cl2 N4 O6 S2 -","2","1","","Zhao, Yongmei; Dai, Qiaoling; Chen, Zhi; Zhang, Qihui; Bai, Yongcheng; Ma, Chen","One Pot Regioselective Synthesis of a Small Library of Dibenzo[b,f][1,4]thiazepin-11(10H)-ones via Smiles Rearrangement.","ACS combinatorial science","2013","15","2","130","134","10.1021/co300139s","","","0.71073","MoKα","","0.0708","0.0478","","","0.1374","0.1539","","","","","","1.05","","","","has coordinates","301842","2025-08-21","00:37:19","" "4507429","28.65","0.002","10.0714","0.0012","19.8284","0.0017","90","","114.854","0.002","90","","5191.5","0.8","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C32 H30 N2 O2 -","- C32 H30 N2 O2 -","- C256 H240 N16 O16 -","8","1","","Fu, Li-Ping; Shi, Qing-Qing; Shi, Yu; Jiang, Bo; Tu, Shu-Jiang","Three-Component Domino Reactions for Regioselective Formation of Bis-indole Derivatives.","ACS combinatorial science","2013","15","2","135","140","10.1021/co3001428","","","0.71073","MoKα","","0.1218","0.0471","","","0.0647","0.074","","","","","","0.987","","","","has coordinates","301842","2025-08-21","00:37:19","" "4507430","13.3429","0.0014","22.031","0.002","10.8285","0.001","90","","112.944","0.001","90","","2931.3","0.5","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C37 H31 F N2 O -","- C37 H31 F N2 O -","- C148 H124 F4 N8 O4 -","4","1","","Fu, Li-Ping; Shi, Qing-Qing; Shi, Yu; Jiang, Bo; Tu, Shu-Jiang","Three-Component Domino Reactions for Regioselective Formation of Bis-indole Derivatives.","ACS combinatorial science","2013","15","2","135","140","10.1021/co3001428","","","0.71073","MoKα","","0.1555","0.057","","","0.0748","0.0856","","","","","","0.993","","","","has coordinates","301842","2025-08-21","00:37:19","" "4507766","7.663","0.002","8.714","0.003","28.376","0.009","90","","93.862","0.005","90","","1890.5","1","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H17 F3 N2 O3 -","- C20 H17 F3 N2 O3 -","- C80 H68 F12 N8 O12 -","4","1","","Lv, Longyun; Zheng, Sichao; Cai, Xiaotie; Chen, Zhipeng; Zhu, Qiuhua; Liu, Shuwen","Development of four-component synthesis of tetra- and pentasubstituted polyfunctional dihydropyrroles: free permutation and combination of aromatic and aliphatic amines.","ACS combinatorial science","2013","15","4","183","192","10.1021/co300148c","","","0.71073","MoKα","","0.1808","0.0792","","","0.1854","0.2424","","","","","","1.089","","","","has coordinates","301842","2025-08-21","00:37:19","" "4507878","9.037","0.003","19.075","0.005","13.32","0.004","90","","98.377","0.005","90","","2271.6","1.2","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C27 H27 N O4 -","- C27 H27 N O4 -","- C108 H108 N4 O16 -","4","1","","Mehta, Saurabh; Waldo, Jesse P.; Neuenswander, Benjamin; Lushington, Gerald H.; Larock, Richard C.","Solution-Phase Parallel Synthesis of a Multisubstituted Cyclic Imidate Library","ACS Combinatorial Science","2013","15","5","247","","10.1021/co3001605","","","0.71073","MoKα","","0.0741","0.0488","","","0.1141","0.1278","","","","","","1.086","","","","has coordinates","301842","2025-08-21","00:37:19","" "4507879","11.5599","0.0011","11.5774","0.0012","11.8719","0.0012","87.024","0.007","84.869","0.007","60.309","0.006","1374.7","0.3","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C28 H33 N5 O5 -","- C28 H33 N5 O5 -","- C56 H66 N10 O10 -","2","1","","Li, Chao; Mu, Xing-Ye; Li, Yu-Ling; Liu, Yun; Wang, Xiang-Shan","Combinatorial Synthesis of Fused Tetracyclic Heterocycles Containing [1,6]Naphthyridine Derivatives under Catalyst Free Conditions","ACS Combinatorial Science","2013","15","5","267","","10.1021/co400020w","","","0.71073","MoKα","","0.088","0.0517","","","0.1354","0.156","","","","","","1.02","","","","has coordinates","301842","2025-08-21","00:37:19","" "4507880","10.7946","0.0003","11.2049","0.0004","12.5004","0.0004","94.181","0.002","97.556","0.002","112.765","0.002","1369.33","0.08","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C28 H31 N5 O6 -","- C28 H31 N5 O6 -","- C56 H62 N10 O12 -","2","1","","Li, Chao; Mu, Xing-Ye; Li, Yu-Ling; Liu, Yun; Wang, Xiang-Shan","Combinatorial Synthesis of Fused Tetracyclic Heterocycles Containing [1,6]Naphthyridine Derivatives under Catalyst Free Conditions","ACS Combinatorial Science","2013","15","5","267","","10.1021/co400020w","","","0.71073","MoKα","","0.1166","0.0614","","","0.1467","0.1735","","","","","","1.009","","","","has coordinates","301842","2025-08-21","00:37:19","" "4508107","8.7517","0.0054","13.6019","0.0083","14.2104","0.0085","103.154","0.01","107.059","0.01","92.307","0.01","1564.3","1.7","110","2","110","2","","","","","","","synthesis as described","3","P -1","-P 1","2","","","","- C19 H16 N4 -","- C19 H16 N4 -","- C76 H64 N16 -","4","2","","Val, Cristina; Crespo, Abel; Yaziji, Vicente; Coelho, Alberto; Azuaje, Jhonny; El Maatougui, Abdelaziz; Carbajales, Carlos; Sotelo, Eddy","Three-Component Assembly of Structurally Diverse 2-Aminopyrimidine-5-carbonitriles","ACS Combinatorial Science","2013","15","7","370","","10.1021/co4000503","","x-ray","0.7107","MoKα","","0.095","0.059","","","0.1487","0.1747","","","","","","0.973","","","","has coordinates","301842","2025-08-21","00:37:20","" "4508108","13.2429","0.001","15.8911","0.0011","22.1933","0.0015","90","","90","","90","","4670.5","0.6","176","2","176","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C27.5 H33 N3 O3 -","- C25 H27 N3 O3 -","- C200 H216 N24 O24 -","8","2","","Granger, Brett A.; Wang, Zhiqian; Kaneda, Kyosuke; Fang, Zhenglai; Martin, Stephen F.","Multicomponent Assembly Processes for the Synthesis of DiverseYohimbineandCorynantheAlkaloid Analogues","ACS Combinatorial Science","2013","15","7","379","","10.1021/co400055b","","","0.71075","MoKα","","0.1113","0.0721","","","0.1599","0.1709","","","","","","1.204","","","","has coordinates","179617","2020-10-21","18:00:00","" "4508354","6.3864","0.0013","14.638","0.003","16.774","0.003","90","","97.37","0.03","90","","1555.1","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H14 Cl N2 -","- C20 H14 Cl N2 -","- C80 H56 Cl4 N8 -","4","1","","Yang, Kai; Xiang, Jinbao; Bao, Guochen; Dang, Qun; Bai, Xu","Synthesis of Highly Substituted 4H-Pyrido[1,2-a]pyrimidines via a One-Pot Three-Component Condensation Reaction.","ACS combinatorial science","2013","15","9","519","524","10.1021/co400086u","","","0.71073","MoKα","","0.1006","0.0827","","","0.2172","0.2296","","","","","","1.093","","","","has coordinates","179619","2020-10-21","18:00:00","" "4508359","4.65","0.004","13.822","0.011","21.585","0.017","90","","90","","90","","1387","2","120","","120","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C11 H12 N2 O3 S3 -","- C11 H12 N2 O3 S3 -","- C44 H48 N8 O12 S12 -","4","1","","Shestopalov, Anatoliy M.; Larionova, Natalia A.; Fedorov, Alexander E.; Rodinovskaya, Lyudmila A.; Mortikov, Valery Yu.; Zubarev, Andrey A.; Bushmarinov, Ivan S.","Synthesis of Isomeric Isothiazolo[4′,3′:4,5]- and Isothiazolo[4′,5′:4,5]thieno[3,2-b]pyrano[2,3-d]pyridines by Combination of Domino Reactions","ACS Combinatorial Science","2013","15","10","541","","10.1021/co400066y","","","0.71073","MoKα","","0.141","0.059","","","0.0951","0.1193","","","","","","0.968","","","","has coordinates","301842","2025-08-21","00:37:20","" "4508360","23.16","0.005","4.6826","0.0011","13.811","0.003","90","","99.849","0.016","90","","1475.7","0.6","300","","300","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C11 H12 N2 O3 S3 -","- C11 H12 N2 O3 S3 -","- C44 H48 N8 O12 S12 -","4","1","","Shestopalov, Anatoliy M.; Larionova, Natalia A.; Fedorov, Alexander E.; Rodinovskaya, Lyudmila A.; Mortikov, Valery Yu.; Zubarev, Andrey A.; Bushmarinov, Ivan S.","Synthesis of Isomeric Isothiazolo[4′,3′:4,5]- and Isothiazolo[4′,5′:4,5]thieno[3,2-b]pyrano[2,3-d]pyridines by Combination of Domino Reactions","ACS Combinatorial Science","2013","15","10","541","","10.1021/co400066y","","","1.54178","CuKα","","0.0927","0.0593","","","0.1511","0.171","","","","","","1.017","","","","has coordinates,has disorder","301842","2025-08-21","00:37:20","" "4508361","8.6381","0.0008","10.9354","0.001","12.3989","0.0012","90","","100.365","0.002","90","","1152.1","0.19","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C25 H30 N4 O2 -","- C25 H30 N4 O2 -","- C50 H60 N8 O4 -","2","1","","Hsiao, Ya-Shan; Narhe, Bharat D.; Chang, Ying-Sheng; Sun, Chung-Ming","One-Pot, Two-Step Synthesis of Imidazo[1,2-a]benzimidazoles via A Multicomponent [4 + 1] Cycloaddition Reaction","ACS Combinatorial Science","2013","15","10","551","","10.1021/co400075z","","","0.71073","MoKα","","0.111","0.0541","","","0.1087","0.1313","","","","","","1.004","","","","has coordinates","301842","2025-08-21","00:37:20","" "4510602","9.8991","0.001","9.8991","0.001","19.413","0.002","90","","90","","90","","1902.3","0.3","296","2","296","2","","","","","","","","5","P 43","P 4cw","78","","","","- C21 H17 N O3 S -","- C21 H17 N O3 S -","- C84 H68 N4 O12 S4 -","4","1","","Zhang, Yongqiang; Wang, Shengzheng; Wu, Shanchao; Zhu, Shiping; Dong, Guoqiang; Miao, Zhenyuan; Yao, Jianzhong; Zhang, Wannian; Sheng, Chunquan; Wang, Wei","Facile construction of structurally diverse thiazolidinedione-derived compounds via divergent stereoselective cascade organocatalysis and their biological exploratory studies.","ACS combinatorial science","2013","15","6","298","308","10.1021/co400022r","","","1.54178","CuKα","","0.0384","0.034","","","0.0983","0.1043","","","","","","0.744","","","","has coordinates","301843","2025-08-21","01:58:36","" "4510603","11.1316","0.0003","7.8164","0.0002","14.689","0.0004","90","","97.406","0.002","90","","1267.41","0.06","233","2","233","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C12 H12 N O2.5 S2 -","- C12 H12 N O2.5 S2 -","- C48 H48 N4 O10 S8 -","4","2","","Zhang, Yongqiang; Wang, Shengzheng; Wu, Shanchao; Zhu, Shiping; Dong, Guoqiang; Miao, Zhenyuan; Yao, Jianzhong; Zhang, Wannian; Sheng, Chunquan; Wang, Wei","Facile construction of structurally diverse thiazolidinedione-derived compounds via divergent stereoselective cascade organocatalysis and their biological exploratory studies.","ACS combinatorial science","2013","15","6","298","308","10.1021/co400022r","","","1.54178","CuKα","","0.0432","0.0405","","","0.112","0.1187","","","","","","0.894","","","","has coordinates","176467","2020-10-21","18:00:00",""