# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-08T08:20:41+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 = 16 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
"4509850","4.964","0.004","23.85","0.018","10.416","0.008","90","","101.338","0.009","90","","1209.1","1.6","160","2","160","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H11 F O4 -","- C14 H11 F O4 -","- C56 H44 F4 O16 -","4","1","","Yu, Guanping; Kuo, David; Shoham, Menachem; Viswanathan, Rajesh","Combinatorial Synthesis and in Vitro Evaluation of a Biaryl Hydroxyketone Library as Antivirulence Agents against MRSA.","ACS combinatorial science","2014","16","2","85","91","10.1021/co400142t","","","0.71073","MoKα","","0.0799","0.0484","","","0.1147","0.1331","","","","","","1.014","","","","has coordinates","301842","2025-08-21","00:37:21",""
"4509851","26.329","0.006","6.6241","0.0015","7.3619","0.0017","90","","90","","90","","1284","0.5","180","2","180","2","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- C15 H14 O4 -","- C15 H14 O4 -","- C60 H56 O16 -","4","1","","Yu, Guanping; Kuo, David; Shoham, Menachem; Viswanathan, Rajesh","Combinatorial Synthesis and in Vitro Evaluation of a Biaryl Hydroxyketone Library as Antivirulence Agents against MRSA.","ACS combinatorial science","2014","16","2","85","91","10.1021/co400142t","","","0.71073","MoKα","","0.0464","0.0381","","","0.0923","0.0983","","","","","","1.043","","","","has coordinates","301842","2025-08-21","00:37:21",""
"4510038","10.912","0.002","15.206","0.003","16.341","0.003","90","","95.182","0.006","90","","2700.3","0.9","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C31 H20 Cl2 N2 O3 S -","- C31 H20 Cl2 N2 O3 S -","- C124 H80 Cl8 N8 O12 S4 -","4","1","","Yang, Jin-Ming; Hu, Yu; Li, Qiang; Yu, Fan; Cao, Jian; Fang, Dong; Huang, Zhi-Bin; Shi, Da-Qing","Efficient and regioselective synthesis of novel functionalized dispiropyrrolidines and their cytotoxic activities.","ACS combinatorial science","2014","16","3","139","145","10.1021/co400096c","","","0.7107","MoKα","","0.1131","0.0776","","","0.1671","0.1852","","","","","","1.125","","","","has coordinates","301843","2025-08-21","01:58:35",""
"4510039","7.8331","0.0013","10.443","0.002","16.69","0.003","101.953","0.003","94.064","0.003","111.538","0.004","1226.1","0.4","223","2","223","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H21 N3 O5 -","- C30 H21 N3 O5 -","- C60 H42 N6 O10 -","2","1","","Yang, Jin-Ming; Hu, Yu; Li, Qiang; Yu, Fan; Cao, Jian; Fang, Dong; Huang, Zhi-Bin; Shi, Da-Qing","Efficient and regioselective synthesis of novel functionalized dispiropyrrolidines and their cytotoxic activities.","ACS combinatorial science","2014","16","3","139","145","10.1021/co400096c","","","0.71075","MoKα","","0.0696","0.0452","","","0.1098","0.1228","","","","","","0.905","","","","has coordinates","301843","2025-08-21","01:58:35",""
"4510218","12.4676","0.0015","13.1793","0.0016","13.4844","0.0016","63.668","0.002","76.613","0.002","78.042","0.002","1917.9","0.4","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C40 H35 Br N6 O7 -","- C40 H35 Br N6 O7 -","- C80 H70 Br2 N12 O14 -","2","1","","Shaabani, Shabnam; Shaabani, Ahmad; Ng, Seik Weng","One-Pot Synthesis of Coumarin-3-carboxamides Containing a Triazole Ring via an Isocyanide-Based Six-Component Reaction.","ACS combinatorial science","2014","16","4","176","183","10.1021/co4001259","","","0.71073","MoKα","","0.1532","0.0643","","","0.1635","0.2038","","","","","","1.016","","","","has coordinates","301843","2025-08-21","01:58:35",""
"4510219","14.2931","0.0009","21.7265","0.0013","14.7749","0.0009","90","","111.905","0.001","90","","4256.9","0.5","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C42 H41 Br N6 O8 S -","- C42 H41 Br N6 O8 S -","- C168 H164 Br4 N24 O32 S4 -","4","1","","Shaabani, Shabnam; Shaabani, Ahmad; Ng, Seik Weng","One-Pot Synthesis of Coumarin-3-carboxamides Containing a Triazole Ring via an Isocyanide-Based Six-Component Reaction.","ACS combinatorial science","2014","16","4","176","183","10.1021/co4001259","","","0.71073","MoKα","","0.0959","0.0552","","","0.1411","0.1632","","","","","","1.029","","","","has coordinates,has disorder","301843","2025-08-21","01:58:35",""
"4510220","14.81","0.0011","9.6105","0.0007","26.577","0.002","90","","104.266","0.001","90","","3666.1","0.5","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C41 H38 Br N5 O5 -","- C41 H38 Br N5 O5 -","- C164 H152 Br4 N20 O20 -","4","1","","Shaabani, Shabnam; Shaabani, Ahmad; Ng, Seik Weng","One-Pot Synthesis of Coumarin-3-carboxamides Containing a Triazole Ring via an Isocyanide-Based Six-Component Reaction.","ACS combinatorial science","2014","16","4","176","183","10.1021/co4001259","","","0.71073","MoKα","","0.1028","0.0505","","","0.1174","0.141","","","","","","1.011","","","","has coordinates,has disorder","301843","2025-08-21","01:58:35",""
"4510221","11.477","0.0012","20.657","0.002","10.078","0.0012","90","","113.922","0.002","90","","2184.1","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H29 N3 O3 -","- C22 H29 N3 O3 -","- C88 H116 N12 O12 -","4","1","","Ma, Guan-Hua; Tu, Xing-Jun; Ning, Yi; Jiang, Bo; Tu, Shu-Jiang","Efficient Domino Strategy for the Synthesis of Polyfunctionalized Benzofuran-4(5H)-ones and Cinnoline-4-carboxamides.","ACS combinatorial science","2014","16","6","281","286","10.1021/co5000097","","","0.71073","MoKα","","0.1911","0.0709","","","0.1405","0.2146","","","","","","1.021","","","","has coordinates,has disorder","301843","2025-08-21","01:58:35",""
"4510270","8.3089","0.0011","16.1429","0.0015","20.651","0.002","90","","100.411","0.002","90","","2724.3","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C34 H28 N2 O5 -","- C34 H28 N2 O5 -","- C136 H112 N8 O20 -","4","1","","Fu, Lei; Lin, Wei; Hu, Ming-Hua; Liu, Xue-Cheng; Huang, Zhi-Bin; Shi, Da-Qing","Efficient Synthesis of Functionalized Benzo[b][1,8]naphthyridine Derivatives via Three-Component Reaction Catalyzed by l-Proline.","ACS combinatorial science","2014","16","5","238","","10.1021/co4001524","","","1.54178","CuKα","","0.2151","0.0691","","","0.0782","0.1326","","","","","","0.997","","","","has coordinates","301843","2025-08-21","01:58:35",""
"4511893","8.7561","0.0009","9.8293","0.0008","10.7014","0.0009","102.747","0.007","100.48","0.008","106.662","0.008","830.46","0.14","293","2","293.15","","","","","","","","","4","P -1","-P 1","2","","","","- C19 H19 N3 O3 -","- C19 H19 N3 O3 -","- C38 H38 N6 O6 -","2","1","","Peshkov, Vsevolod A.; Peshkov, Anatoly A.; Pereshivko, Olga P.; Van Hecke, Kristof; Zamigaylo, Lali L.; Van der Eycken, Erik V.; Gorobets, Nikolay Yu","Three-Component Reaction of a 2-Aminoazine, a 2-Oxoaldehyde, and a Cyclic 1,3-Dicarbonyl Compound for the Synthesis of Imidazo[1,2-a]azine Derivatives.","ACS combinatorial science","2014","16","10","535","542","10.1021/co5000695","","","1.5418","CuKα","","0.0692","0.0518","","","0.132","0.1485","","","","","","1.039","","","","has coordinates","179665","2020-10-21","18:00:00",""
"4511894","7.7985","0.0007","8.6433","0.0008","11.7773","0.0007","88.318","0.006","87.011","0.006","63.972","0.009","712.35","0.11","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C14 H16 N4 O4 -","- C14 H16 N4 O4 -","- C28 H32 N8 O8 -","2","1","","Peshkov, Vsevolod A.; Peshkov, Anatoly A.; Pereshivko, Olga P.; Van Hecke, Kristof; Zamigaylo, Lali L.; Van der Eycken, Erik V.; Gorobets, Nikolay Yu","Three-Component Reaction of a 2-Aminoazine, a 2-Oxoaldehyde, and a Cyclic 1,3-Dicarbonyl Compound for the Synthesis of Imidazo[1,2-a]azine Derivatives.","ACS combinatorial science","2014","16","10","535","542","10.1021/co5000695","","","1.5418","CuKα","","0.0511","0.0405","","","0.1123","0.1225","","","","","","1.04","","","","has coordinates","179665","2020-10-21","18:00:00",""
"4512194","6.8826","0.0003","9.9286","0.0011","14.9213","0.0016","87.899","0.009","79.461","0.007","81.747","0.007","992","0.16","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H14 Cl2 N4 -","- C22 H14 Cl2 N4 -","- C44 H28 Cl4 N8 -","2","1","","Das, Paramita; Chaudhuri, Tandrima; Mukhopadhyay, Chhanda","Pseudo-five-component domino strategy for the combinatorial library synthesis of [1,6] naphthyridines-an on-water approach.","ACS combinatorial science","2014","16","11","606","613","10.1021/co400162m","","","1.54184","CuKα","","0.0776","0.0698","","","0.2099","0.2315","","","","","","1.13","","","","has coordinates","301843","2025-08-21","01:58:38",""
"4512195","9.9246","0.0004","19.2913","0.0006","9.2604","0.0004","90","","115.353","0.005","90","","1602.22","0.13","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H12 N4 S2 -","- C18 H12 N4 S2 -","- C72 H48 N16 S8 -","4","1","","Das, Paramita; Chaudhuri, Tandrima; Mukhopadhyay, Chhanda","Pseudo-five-component domino strategy for the combinatorial library synthesis of [1,6] naphthyridines-an on-water approach.","ACS combinatorial science","2014","16","11","606","613","10.1021/co400162m","","","1.54184","CuKα","","0.0647","0.052","","","0.1404","0.1537","","","","","","1.052","","","","has coordinates,has disorder","301843","2025-08-21","01:58:38",""
"4512196","24.3833","0.0015","10.9507","0.0006","21.0261","0.0015","90","","102.648","0.003","90","","5478","0.6","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C30 H26 N4 O2 S -","- C30 H26 N4 O2 S -","- C240 H208 N32 O16 S8 -","8","1","","Das, Paramita; Chaudhuri, Tandrima; Mukhopadhyay, Chhanda","Pseudo-five-component domino strategy for the combinatorial library synthesis of [1,6] naphthyridines-an on-water approach.","ACS combinatorial science","2014","16","11","606","613","10.1021/co400162m","","","0.71073","MoKα","","0.0656","0.0484","","","0.1454","0.1655","","","","","","0.939","","","","has coordinates","301843","2025-08-21","01:58:38",""
"4512197","11.1947","0.0004","6.8437","0.0003","31.9454","0.0012","90","","99.735","0.001","90","","2412.2","0.16","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C28 H20 Cl2 N4 O -","- C28 H20 Cl2 N4 O -","- C112 H80 Cl8 N16 O4 -","4","1","","Das, Paramita; Chaudhuri, Tandrima; Mukhopadhyay, Chhanda","Pseudo-five-component domino strategy for the combinatorial library synthesis of [1,6] naphthyridines-an on-water approach.","ACS combinatorial science","2014","16","11","606","613","10.1021/co400162m","","","0.71073","MoKα","","0.0728","0.0548","","","0.2231","0.2499","","","","","","1.002","","","","has coordinates","301843","2025-08-21","01:58:38",""