# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-09T00:20:09+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 = 19 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
"4514032","14.3819","0.0006","8.1017","0.0003","23.2784","0.0009","90","","91.397","0.004","90","","2711.54","0.18","130","2","130","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C26 H32 N12 O2 -","- C26 H32 N12 O2 -","- C104 H128 N48 O8 -","4","0.5","","Wang, Yuanze; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tluscik, Justyna; Dömling, Alexander","Two Cycles with One Catch: Hydrazine in Ugi 4-CR and Its Postcyclizations.","ACS combinatorial science","2017","19","3","193","198","10.1021/acscombsci.7b00009","","x-ray","0.71073","MoKα","","0.045","0.0365","","","0.0876","0.0945","","","","","","1.047","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514033","10.7348","0.0005","9.1446","0.0003","11.7753","0.0006","90","","116.418","0.006","90","","1035.22","0.1","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H14 N6 O -","- C9 H14 N6 O -","- C36 H56 N24 O4 -","4","1","","Wang, Yuanze; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tluscik, Justyna; Dömling, Alexander","Two Cycles with One Catch: Hydrazine in Ugi 4-CR and Its Postcyclizations.","ACS combinatorial science","2017","19","3","193","198","10.1021/acscombsci.7b00009","","x-ray","0.71073","MoKα","","0.0624","0.0436","","","0.0933","0.1052","","","","","","1.051","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514034","22.7944","0.0008","7.5374","0.0002","12.1001","0.0004","90","","102.072","0.004","90","","2032.95","0.12","130","0.1","130","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H30 N6 O4 -","- C16 H30 N6 O4 -","- C64 H120 N24 O16 -","4","1","","Wang, Yuanze; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tluscik, Justyna; Dömling, Alexander","Two Cycles with One Catch: Hydrazine in Ugi 4-CR and Its Postcyclizations.","ACS combinatorial science","2017","19","3","193","198","10.1021/acscombsci.7b00009","","x-ray","0.71073","MoKα","","0.0585","0.0414","","","0.0901","0.1003","","","","","","1.048","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514035","15.8975","0.0006","12.9679","0.0003","19.3594","0.0009","90","","115.611","0.005","90","","3599","0.3","134","5","134","5","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C15 H26 N6 O4 -","- C15 H26 N6 O4 -","- C120 H208 N48 O32 -","8","1","","Wang, Yuanze; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tluscik, Justyna; Dömling, Alexander","Two Cycles with One Catch: Hydrazine in Ugi 4-CR and Its Postcyclizations.","ACS combinatorial science","2017","19","3","193","198","10.1021/acscombsci.7b00009","","x-ray","0.71073","MoKα","","0.0629","0.0427","","","0.0984","0.1104","","","","","","0.998","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514036","11.5427","0.0004","8.6359","0.0003","14.6147","0.0005","90","","93.932","0.003","90","","1453.39","0.09","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H18 N6 O -","- C15 H18 N6 O -","- C60 H72 N24 O4 -","4","1","","Wang, Yuanze; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tluscik, Justyna; Dömling, Alexander","Two Cycles with One Catch: Hydrazine in Ugi 4-CR and Its Postcyclizations.","ACS combinatorial science","2017","19","3","193","198","10.1021/acscombsci.7b00009","","x-ray","0.71073","MoKα","","0.0723","0.0502","","","0.1189","0.1346","","","","","","1.092","","","","has coordinates,has disorder","301843","2025-08-21","01:58:43",""
"4514144","6.9311","0.0004","19.6495","0.0009","10.2901","0.0005","90","","104.068","0.005","90","","1359.4","0.12","298","2","298","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C15 H17 N5 O -","- C15 H17 N5 O -","- C60 H68 N20 O4 -","4","1","","Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.","ACS combinatorial science","2017","19","5","343","350","10.1021/acscombsci.7b00033","","","0.71073","MoKα","","0.1096","0.054","","","0.0957","0.1213","","","","","","1.067","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514145","14.5469","0.0005","15.1175","0.0004","15.4719","0.0004","85.09","0.002","61.986","0.003","89.869","0.002","2990.01","0.17","114","2","114","2","","","","","","","","4","P -1","-P 1","2","","","","- C13 H20 N6 O3 -","- C13 H20 N6 O3 -","- C104 H160 N48 O24 -","8","4","","Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.","ACS combinatorial science","2017","19","5","343","350","10.1021/acscombsci.7b00033","","","0.7107","MoKα","","0.1075","0.0984","","","0.235","0.2388","","","","","","1.165","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514146","9.3572","0.0014","14.6849","0.0012","12.2349","0.0017","90","","110.771","0.017","90","","1571.9","0.4","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H20 N6 O -","- C17 H20 N6 O -","- C68 H80 N24 O4 -","4","1","","Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.","ACS combinatorial science","2017","19","5","343","350","10.1021/acscombsci.7b00033","","","0.71073","MoKα","","0.1515","0.1095","","","0.2831","0.321","","","","","","1.106","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514147","9.5857","0.0002","14.8105","0.0002","13.4801","0.0002","90","","110.159","0.002","90","","1796.52","0.06","122.1","0.3","122.1","0.3","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H22 N6 O3 -","- C18 H22 N6 O3 -","- C72 H88 N24 O12 -","4","1","","Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.","ACS combinatorial science","2017","19","5","343","350","10.1021/acscombsci.7b00033","","","1.5418","CuKα","","0.0386","0.0339","","","0.1019","0.1108","","","","","","1.032","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514148","12.0138","0.0003","11.5538","0.0002","16.1111","0.0004","90","","103.49","0.003","90","","2174.6","0.09","130","2","130","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C9 H15 N5 O -","- C9 H15 N5 O -","- C72 H120 N40 O8 -","8","2","","Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.","ACS combinatorial science","2017","19","5","343","350","10.1021/acscombsci.7b00033","","","0.71073","MoKα","","0.073","0.0545","","","0.129","0.1412","","","","","","1.052","","","","has coordinates,has disorder","301843","2025-08-21","01:58:43",""
"4514149","11.5385","0.0004","13.156","0.0004","17.7901","0.0004","77.4","0.002","89.452","0.002","64.277","0.003","2363.18","0.14","130.05","0.1","130.05","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C10 H17 N5 O -","- C10 H17 N5 O -","- C80 H136 N40 O8 -","8","4","","Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction.","ACS combinatorial science","2017","19","5","343","350","10.1021/acscombsci.7b00033","","","1.5418","CuKα","","0.0456","0.039","","","0.1","0.1059","","","","","","1.025","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514150","11.3633","0.0009","12.479","0.001","16.6341","0.0017","86.351","0.007","72.539","0.008","78.203","0.007","2202.5","0.4","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- C38 H35.94 N10 O6 -","- C38 H35.935 N10 O6 -","- C76 H71.87 N20 O12 -","2","1","","Rao, H. Surya Prakash; Adigopula, Lakshmi Narayana; Ramadas, Krishna","One-Pot Synthesis of Densely Substituted Pyrazolo[3,4-b]-4,7-dihydropyridines.","ACS combinatorial science","2017","19","5","279","285","10.1021/acscombsci.6b00156","","","0.71073","MoKα","","0.2104","0.1598","","","0.4485","0.4731","","","","","","1.492","","","","has coordinates,has disorder","197219","2020-10-21","18:00:00",""
"4514156","8.7645","0.0003","11.9515","0.0005","15.6337","0.0008","111.859","0.004","95.746","0.003","91.269","0.003","1509.1","0.12","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C36 H36 N2 O2 -","- C36 H36 N2 O2 -","- C72 H72 N4 O4 -","2","1","","Tomažin, Urša; Grošelj, Uroš; Počkaj, Marta; Požgan, Franc; Štefane, Bogdan; Svete, Jurij","Combinatorial Synthesis of Acacen-Type Ligands and Their Coordination Compounds.","ACS combinatorial science","2017","19","6","386","396","10.1021/acscombsci.7b00027","","","1.54184","CuKα","","0.056","0.046","","","0.1287","0.1415","","","","","","1.035","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514157","12.4654","0.0002","14.3184","0.0003","14.1523","0.0003","90","","93.932","0.001","90","","2520.02","0.09","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C28 H34 Cu N2 O2 -","- C28 H34 Cu N2 O2 -","- C112 H136 Cu4 N8 O8 -","4","2","","Tomažin, Urša; Grošelj, Uroš; Počkaj, Marta; Požgan, Franc; Štefane, Bogdan; Svete, Jurij","Combinatorial Synthesis of Acacen-Type Ligands and Their Coordination Compounds.","ACS combinatorial science","2017","19","6","386","396","10.1021/acscombsci.7b00027","","","0.71073","MoKα","","0.0719","0.0455","","","0.1307","0.1711","","","","","","1.161","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514186","10.6055","0.0004","14.1632","0.0005","20.1734","0.0008","90","","90","","90","","3030.2","0.2","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","5'-amino-1,2'-dimethyl-1',2,3'-trioxo-1',2',3',7a'-tetrahydrospiro [indoline-3,7'-pyrrolo[1,2-<i>c</i>]imidazole]-6'-carbonitrile","","- C16 H13 N5 O3 -","- C16 H13 N5 O3 -","- C128 H104 N40 O24 -","8","1","","Rajarathinam, Balakrishnan; Kumaravel, Kandhasamy; Vasuki, Gnanasambandam","""In Water"": Organocatalyzed Diastereoselective Multicomponent Reactions toward 2-Azapyrrolizidine Alkaloid Scaffolds.","ACS combinatorial science","2017","19","7","455","463","10.1021/acscombsci.7b00038","","","0.7107","MoKα","","0.1072","0.0532","","","0.1116","0.1354","","","","","","1.018","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514191","9.67","0.002","7.9813","0.0016","25.577","0.006","90","","97.063","0.005","90","","1959","0.7","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H27 N3 O2 -","- C22 H27 N3 O2 -","- C88 H108 N12 O8 -","4","1","","Hsu, Wei-Shun; Tsai, Min-Huan; Barve, Indrajeet J.; Yellol, Gorakh S.; Sun, Chung-Ming","Synthesis of Aminofuran-Linked Benzimidazoles and Cyanopyrrole-Fused Benzimidazoles by Condition-Based Skeletal Divergence.","ACS combinatorial science","2017","19","7","492","499","10.1021/acscombsci.7b00052","","","0.71073","MoKα","","0.1282","0.0528","","","0.1144","0.1431","","","","","","0.987","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514227","10.579","0.002","11.195","0.002","11.534","0.002","86.716","0.003","76.764","0.003","88.392","0.003","1327.4","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","N-(tert-butyl)-2-(7-methoxy-1-oxo-9-phenyl-1,3-dihydro-2H-pyrrolo[3,4-b]quinolin-2-yl)-2-(4-methoxyphenyl)acetamide","","- C31 H31 N3 O4 -","- C31 H31 N3 O4 -","- C62 H62 N6 O8 -","2","1","","Ghoshal, Anirban; Yugandhar, Doddapaneni; Nanubolu, Jagadeesh Babu; Srivastava, Ajay Kumar","An Efficient One-Pot Synthesis of Densely Functionalized Fused-Quinolines via Sequential Ugi4CC and Acid-Mediated Povarov-Type Reaction.","ACS combinatorial science","2017","19","9","600","608","10.1021/acscombsci.7b00095","","","0.71073","MoKα","","0.0515","0.0418","","","0.1087","0.1162","","","","","","1.017","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514287","9.06","0.002","10.055","0.002","10.287","0.003","81.458","0.004","72.948","0.004","86.293","0.004","885.8","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","dimethyl 5-chloro-2-oxo-5',6',7',7a'tetrahydrospiro[indoline-3,3'-pyrrolizine]-1',2'-dicarboxylate","","- C18 H17 Cl N2 O5 -","- C18 H17 Cl N2 O5 -","- C36 H34 Cl2 N4 O10 -","2","1","","Mali, Prakash R.; Shirsat, Prashishkumar K.; Khomane, Navnath; Nayak, Lakshama; Nanubolu, Jagadeesh Babu; Meshram, H. M.","1,3-Dipolar Cycloaddition Reactions for the Synthesis of Novel Oxindole Derivatives and Their Cytotoxic Properties.","ACS combinatorial science","2017","19","10","633","639","10.1021/acscombsci.7b00044","","","0.71073","MoKα","","0.0618","0.0554","","","0.1512","0.1566","","","","","","1.061","","","","has coordinates","301843","2025-08-21","01:58:43",""
"4514288","15.58","0.03","10.475","0.015","35.3","0.05","90","","99.07","0.03","90","","5689","16","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Diethyl 5-chloro-5'-isobutyl-2-oxo-1-(2-oxo-2-phenylethyl)-1',5'-dihydrospiro[indoline-3,2'-pyrrole]-3',4'-dicarboxylate","","- C29 H31 Cl N2 O6 -","- C29 H31 Cl N2 O6 -","- C232 H248 Cl8 N16 O48 -","8","2","","Mali, Prakash R.; Shirsat, Prashishkumar K.; Khomane, Navnath; Nayak, Lakshama; Nanubolu, Jagadeesh Babu; Meshram, H. M.","1,3-Dipolar Cycloaddition Reactions for the Synthesis of Novel Oxindole Derivatives and Their Cytotoxic Properties.","ACS combinatorial science","2017","19","10","633","639","10.1021/acscombsci.7b00044","","","0.71073","MoKα","","0.1216","0.0695","","","0.1521","0.1764","","","","","","1.046","","","","has coordinates,has disorder","301843","2025-08-21","01:58:43",""
"4514314","8.682","0.0007","11.0069","0.0009","11.5211","0.0011","110.581","0.003","105.689","0.002","96.208","0.001","966.76","0.15","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H22 Cl N O5 -","- C22 H22 Cl N O5 -","- C44 H44 Cl2 N2 O10 -","2","1","","Lin, Wei; Zheng, Yong-Xiang; Xun, Zhan; Huang, Zhi-Bin; Shi, Da-Qing","Microwave-Assisted Regioselective Synthesis of 3-Functionalized Indole Derivatives via Three-Component Domino Reaction.","ACS combinatorial science","2017","19","11","708","713","10.1021/acscombsci.7b00126","","","0.71073","MoKα","","0.3532","0.2263","","","0.526","0.5961","","","","","","1.48","","","","has coordinates","203926","2020-10-21","18:00:00",""
"4516795","14.612","0.003","31.468","0.006","12.38","0.003","90","","90.29","0.03","90","","5692","2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C34 H34 N2 O4 -","- C34 H34 N2 O4 -","- C272 H272 N16 O32 -","8","2","","Asadi, Beheshteh; Landarani-Isfahani, Amir; Mohammadpoor-Baltork, Iraj; Tangestaninejad, Shahram; Moghadam, Majid; Mirkhani, Valiollah; Amiri Rudbari, Hadi","Diastereoselective Synthesis of Symmetrical and Unsymmetrical Tetrahydropyridines Catalyzed by Bi(III) Immobilized on Triazine Dendrimer Stabilized Magnetic Nanoparticles.","ACS combinatorial science","2017","19","6","356","364","10.1021/acscombsci.6b00180","","","0.71073","MoKα","","0.1688","0.0688","","","0.1552","0.1822","","","","","","0.829","","","","has coordinates","301843","2025-08-21","01:58:47",""
"4516796","10.4094","0.0005","11.0413","0.0005","23.4593","0.0011","90","","93.015","0.002","90","","2692.5","0.2","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","(Z)-5''-(2-Chlorobenzylidene)-7'-(2-chlorophenyl)-7',7a'-dihydro- 1'H,2''H,3'H-dispiro[indoline-3,5'-pyrrolo[1,2-c]thiazole-6',3''- thiophene]-2,4'' (5''H)-dione","(Z)-5''-(2-Chlorobenzylidene)-7'-(2-chlorophenyl)-7',7a'-dihydro- 1'H,2''H,3'H-dispiro[indoline-3,5'-pyrrolo[1,2-c]thiazole-6',3''- thiophene]-2,4'' (5''H)-dione","","- C29 H22 Cl2 N2 O2 S2 -","- C29 H22 Cl2 N2 O2 S2 -","- C116 H88 Cl8 N8 O8 S8 -","4","1","","Anusha Rani, Mani; Vivek Kumar, Sundaravel; Malathi, Karuppiah; Muthu, Muthumani; Almansour, Abdulrahman I.; Suresh Kumar, Raju; Ranjith Kumar, Raju","A One-Pot Multicomponent 1,3-Dipolar Cycloaddition Strategy: Combinatorial Synthesis of Dihydrothiophenone-Engrafted Dispiro Hybrid Heterocycles.","ACS combinatorial science","2017","19","5","308","314","10.1021/acscombsci.6b00186","","","0.71073","MoKα","","0.0772","0.0514","","","0.1908","0.2402","","","","","","0.967","","","","has coordinates","301843","2025-08-21","01:58:47",""
"4516797","15.978","0.002","11.3704","0.0014","19.168","0.002","90","","90","","90","","3482.4","0.7","99","2","99","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C21 H19 N3 O3 -","- C21 H19 N3 O3 -","- C168 H152 N24 O24 -","8","1","","Yao, Po-Hsin Eric; Kumar, Sunil; Liu, Yu-Li; Fang, Chiu-Ping; Liu, Chia-Chen; Sun, Chung-Ming","Diversity-Oriented Synthesis of Coumarin-Linked Benzimidazoles via a One-Pot, Three-Step, Intramolecular Knoevenagel Cyclization.","ACS combinatorial science","2017","19","4","271","275","10.1021/acscombsci.7b00004","","","0.71073","MoKα","","0.0592","0.0446","","","0.1159","0.1271","","","","","","1.021","","","","has coordinates","301843","2025-08-21","01:58:47",""