# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-08T20:11:03+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 = 20 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
"4514375","9.4004","0.0005","10.3302","0.0006","17.3152","0.0009","90","","97.717","0.005","90","","1666.22","0.16","105.4","0.1","105.4","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","5a","rac-(3S,4'R)-4'-(1-(tert-butyl)-1H-tetrazol-5-yl)-1- methylspiro[indoline-3,2'-thiazolidin]-2-one","","- C16 H20 N6 O S -","- C16 H20 N6 O S -","- C64 H80 N24 O4 S4 -","4","1","","Rainoldi, Giulia; Begnini, Fabio; de Munnik, Mariska; Lo Presti, Leonardo; Vande Velde, Christophe M. L.; Orru, Romano; Lesma, Giordano; Ruijter, Eelco; Silvani, Alessandra","Sequential Multicomponent Strategy for the Diastereoselective Synthesis of Densely Functionalized Spirooxindole-Fused Thiazolidines.","ACS combinatorial science","2018","20","2","98","105","10.1021/acscombsci.7b00179","","","1.54184","CuKα","","0.0542","0.0512","","","0.1384","0.1423","","","","","","1.036","","","","has coordinates","301843","2025-08-21","01:58:44",""
"4514376","19.435","0.0003","13.112","0.0004","9.575","0.0006","90","","91.632","0.0013","90","","2439.02","0.17","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N-(tert-butyl)-3'-(cyclohexanecarbonyl)-1-methyl -2-oxospiro[indoline-3,2'-thiazolidine]-4'-carboxamide","","- C23 H33 N3 O4 S -","- C23 H33 N3 O4 S -","- C92 H132 N12 O16 S4 -","4","1","","Rainoldi, Giulia; Begnini, Fabio; de Munnik, Mariska; Lo Presti, Leonardo; Vande Velde, Christophe M. L.; Orru, Romano; Lesma, Giordano; Ruijter, Eelco; Silvani, Alessandra","Sequential Multicomponent Strategy for the Diastereoselective Synthesis of Densely Functionalized Spirooxindole-Fused Thiazolidines.","ACS combinatorial science","2018","20","2","98","105","10.1021/acscombsci.7b00179","","","0.71073","MoKα","","0.0528","0.0388","","","0.106","0.1158","","","","","","1.052","","","","has coordinates","227510","2020-10-21","18:00:00",""
"4514399","12.1203","0.0005","12.6914","0.0006","14.9284","0.0005","92.955","0.003","104.279","0.003","112.139","0.004","2034.44","0.16","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H19 N5 O5 -","- C23 H19 N5 O5 -","- C92 H76 N20 O20 -","4","2","","Madhavachary, Rudrakshula; Zarganes-Tzitzikas, Tryfon; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Synthesis of Highly Substituted Imidazole Uracil Containing Molecules via Ugi-4CR and Passerini-3CR.","ACS combinatorial science","2018","20","4","192","196","10.1021/acscombsci.7b00145","","","1.54184","CuKα","","0.0889","0.0782","","","0.237","0.2446","","","","","","1.112","","","","has coordinates","301843","2025-08-21","01:58:44",""
"4515830","12.5286","0.0009","9.981","0.0006","16.3134","0.0014","90","","107.132","0.008","90","","1949.4","0.3","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C23 H16 N4 O -","- C23 H16 N4 O -","- C92 H64 N16 O4 -","4","1","","Panda, Subhankar; Pradhan, Nirmalya; Manna, Debasis","Ring-Opening of Indoles: An Unconventional Route for the Transformation of Indoles to 1 H-Pyrazoles Using Lewis Acid.","ACS combinatorial science","2018","20","10","573","578","10.1021/acscombsci.8b00071","","","0.71073","MoKα","","0.1314","0.0644","","","0.1289","0.1759","","","","","","1.024","","","","has coordinates","301843","2025-08-21","01:58:45",""
"4515831","8.6461","0.0003","9.1906","0.0003","20.9044","0.0008","90","","90","","90","","1661.12","0.1","293","2","293.15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C21 H16 N2 O3 -","- C21 H16 N2 O3 -","- C84 H64 N8 O12 -","4","1","","Lei, Jie; Xu, Zhi-Gang; Tang, Dian-Yong; Li, Yong; Xu, Jia; Li, Hong-Yu; Zhu, Jin; Chen, Zhong-Zhu","Acid-Promoted One-Pot Synthesis of Substituted Furan and 6-Methylpyrazin-2(1 H)-one Derivatives via Allene Intermediate Formed in Situ.","ACS combinatorial science","2018","20","5","292","297","10.1021/acscombsci.8b00005","","x-ray","0.71073","MoKα","","0.0587","0.0446","","","0.0882","0.0961","","","","","","1.043","","","","has coordinates","301843","2025-08-21","01:58:45",""
"4515832","14.7666","0.0012","20.376","0.0011","7.0357","0.0004","90","","90","","90","","2116.9","0.2","123","2","123","2","","","","","","","","4","I b a 2","I 2 -2c","45","","","","- C13 H11 N3 O -","- C13 H11 N3 O -","- C104 H88 N24 O8 -","8","1","","Schmitt, Daniel C.; Niljianskul, Nootaree; Sach, Neal W.; Trujillo, John I.","A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5- a]pyrimidin-5-ones.","ACS combinatorial science","2018","20","5","256","260","10.1021/acscombsci.8b00032","","","1.54178","CuKα","","0.0251","0.0244","","","0.0618","0.0626","","","","","","1.069","","","","has coordinates","301843","2025-08-21","01:58:45",""
"4515833","3.9214","0.0003","11.8486","0.001","13.0394","0.0011","63.424","0.002","86.421","0.002","87.903","0.002","540.76","0.08","123","2","123","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H8 Br N3 O -","- C12 H8 Br N3 O -","- C24 H16 Br2 N6 O2 -","2","1","","Schmitt, Daniel C.; Niljianskul, Nootaree; Sach, Neal W.; Trujillo, John I.","A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5- a]pyrimidin-5-ones.","ACS combinatorial science","2018","20","5","256","260","10.1021/acscombsci.8b00032","","","1.54178","CuKα","","0.0207","0.0205","","","0.0526","0.0527","","","","","","1.046","","","","has coordinates","301843","2025-08-21","01:58:45",""
"4515834","10.0456","0.0008","7.8337","0.0006","21.6495","0.0016","90","","100.829","0.003","90","","1673.4","0.2","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 F3 N3 O -","- C20 H14 F3 N3 O -","- C80 H56 F12 N12 O4 -","4","1","","Schmitt, Daniel C.; Niljianskul, Nootaree; Sach, Neal W.; Trujillo, John I.","A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5- a]pyrimidin-5-ones.","ACS combinatorial science","2018","20","5","256","260","10.1021/acscombsci.8b00032","","","1.54178","CuKα","","0.0465","0.0411","","","0.1089","0.1137","","","","","","1.042","","","","has coordinates","301843","2025-08-21","01:58:45",""
"4515835","9.3064","0.0006","9.4101","0.0006","12.8642","0.0008","90.662","0.002","105.308","0.002","100.426","0.002","1066.57","0.12","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C13 H11 N3 O -","- C13 H11 N3 O -","- C52 H44 N12 O4 -","4","2","","Schmitt, Daniel C.; Niljianskul, Nootaree; Sach, Neal W.; Trujillo, John I.","A Parallel Approach to 7-(Hetero)arylpyrazolo[1,5- a]pyrimidin-5-ones.","ACS combinatorial science","2018","20","5","256","260","10.1021/acscombsci.8b00032","","","1.54178","CuKα","","0.045","0.0399","","","0.1167","0.1213","","","","","","1.093","","","","has coordinates","301843","2025-08-21","01:58:45",""
"4515836","13.3492","0.0006","13.7951","0.0007","15.3909","0.0008","92.125","0.004","104.408","0.004","101.959","0.004","2673.8","0.2","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C54 H68 N10 O8 S2 -","- C54 H57.8784 N10 O8 S2 -","- C108 H115.757 N20 O16 S4 -","2","1","","Madhavachary, Rudrakshula; Zarganes-Tzitzikas, Tryfon; Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander","Synthesis of Highly Substituted Imidazole Uracil Containing Molecules via Ugi-4CR and Passerini-3CR.","ACS combinatorial science","2018","20","4","192","196","10.1021/acscombsci.7b00145","","x-ray","1.54184","CuKα","","0.1132","0.094","","","0.2451","0.2633","","","","","","1.029","","","","has coordinates,has disorder","225936","2020-10-21","18:00:00",""
"4515837","29.879","0.006","10.897","0.002","9.1788","0.0018","90","","90","","90","","2988.5","1","298","2","298","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C31 H27 Cl2 N3 O3 S -","- C31 H27 Cl2 N3 O3 S -","- C124 H108 Cl8 N12 O12 S4 -","4","1","","Parhizkar, Golnaz; Khosropour, Ahmad Reza; Mohammadpoor-Baltork, Iraj; Parhizkar, Elahehnaz; Amiri Rudbari, Hadi","CsF-Catalyzed Transannulation Reaction of Oxazolones: Diastereoselective Synthesis of Diversified trans- N-(6-Oxo-1,4,5,6-tetrahydropyrimidin-5-yl)benzamides with Arylidene Azlactones and Amidines.","ACS combinatorial science","2018","20","6","358","365","10.1021/acscombsci.8b00027","","","0.71073","MoKα","","0.0945","0.0348","","","0.058","0.0686","","","","","","0.631","","","","has coordinates,has disorder","301843","2025-08-21","01:58:45",""
"4515838","15.722","0.002","5.7944","0.0007","13.6813","0.0017","90","","100.711","0.005","90","","1224.6","0.3","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H14 N2 O -","- C15 H14 N2 O -","- C60 H56 N8 O4 -","4","1","","Rao, R. Nishanth; Mm, Balamurali; Maiti, Barnali; Thakuria, Ranjit; Chanda, Kaushik","Efficient Access to Imidazo[1,2- a]pyridines/pyrazines/pyrimidines via Catalyst-Free Annulation Reaction under Microwave Irradiation in Green Solvent.","ACS combinatorial science","2018","20","3","164","171","10.1021/acscombsci.7b00173","","","0.71073","MoKα","","0.0971","0.0696","","","0.2214","0.2379","","","","","","1.17","","","","has coordinates","301843","2025-08-21","01:58:45",""
"4515839","16.355","0.004","7.4111","0.0017","27.977","0.006","90","","90","","90","","3391.1","1.3","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C21 H20 N2 O2 -","- C21 H20 N2 O2 -","- C168 H160 N16 O16 -","8","1","","Wu, Tz-Yi; Dhole, Sandip; Selvaraju, Manikandan; Sun, Chung-Ming","Regioselective Synthesis of Pyranone-Fused Indazoles via Reductive Cyclization and Alkyne Insertion.","ACS combinatorial science","2018","20","3","156","163","10.1021/acscombsci.7b00170","","","0.71073","MoKα","","0.1475","0.0643","","","0.1394","0.1725","","","","","","1.012","","","","has coordinates","301843","2025-08-21","01:58:45",""
"4515840","11.032","0.004","14.107","0.005","15.819","0.006","75.643","0.007","83.233","0.007","77.531","0.007","2323.4","1.5","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H22 N2 O3 -","- C30 H22 N2 O3 -","- C120 H88 N8 O12 -","4","2","","Wu, Tz-Yi; Dhole, Sandip; Selvaraju, Manikandan; Sun, Chung-Ming","Regioselective Synthesis of Pyranone-Fused Indazoles via Reductive Cyclization and Alkyne Insertion.","ACS combinatorial science","2018","20","3","156","163","10.1021/acscombsci.7b00170","","","0.71073","MoKα","","0.2073","0.0913","","","0.2307","0.2968","","","","","","1.005","","","","has coordinates","301843","2025-08-21","01:58:45",""
"4515841","5.8579","0.0005","7.7589","0.0006","27.231","0.002","90","","90.708","0.003","90","","1237.58","0.17","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H12 N2 O2 S -","- C14 H12 N2 O2 S -","- C56 H48 N8 O8 S4 -","4","1","","Wu, Tz-Yi; Dhole, Sandip; Selvaraju, Manikandan; Sun, Chung-Ming","Regioselective Synthesis of Pyranone-Fused Indazoles via Reductive Cyclization and Alkyne Insertion.","ACS combinatorial science","2018","20","3","156","163","10.1021/acscombsci.7b00170","","","0.71073","MoKα","","0.0477","0.0342","","","0.0764","0.0833","","","","","","1.043","","","","has coordinates,has disorder","225941","2020-10-21","18:00:00",""