# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-06T23:42:19+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 = 14 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
"4505627","8.3881","0.0016","11.532","0.002","18.652","0.003","90","","97.916","0.001","90","","1787","0.5","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 F N2 O5 -","- C19 H17 F N2 O5 -","- C76 H68 F4 N8 O20 -","4","1","","Tan, Darlene Q.; Atherton, Amy L.; Smith, Austin J.; Soldi, Cristian; Hurley, Katherine A.; Fettinger, James C.; Shaw, Jared T.","Synthesis of a γ-Lactam Library via Formal Cycloaddition of Imines and Substituted Succinic Anhydrides.","ACS combinatorial science","2012","14","3","218","223","10.1021/co2001873","","","1.54178","CuKα","","0.035","0.0349","","","0.0883","0.0884","","","","","","1.061","","","","has coordinates","301842","2025-08-21","00:37:16",""
"4505628","13.4864","0.0013","20.1959","0.0019","16.1652","0.0015","90","","90.179","0.002","90","","4402.9","0.7","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H26 F N3 O5 -","- C22 H26 F N3 O5 -","- C176 H208 F8 N24 O40 -","8","2","","Tan, Darlene Q.; Atherton, Amy L.; Smith, Austin J.; Soldi, Cristian; Hurley, Katherine A.; Fettinger, James C.; Shaw, Jared T.","Synthesis of a γ-Lactam Library via Formal Cycloaddition of Imines and Substituted Succinic Anhydrides.","ACS combinatorial science","2012","14","3","218","223","10.1021/co2001873","","","0.71073","MoKα","","0.0462","0.036","","","0.0871","0.0923","","","","","","1.008","","","","has coordinates","301842","2025-08-21","00:37:16",""
"4505629","7.7789","0.0008","13.1511","0.0013","16.1282","0.0016","76.669","0.001","84.6","0.001","77.944","0.001","1568.2","0.3","90","2","90","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H26.33 Cl3.67 N4 O9 -","- C29 H26.33 Cl3.67 N4 O9 -","- C58 H52.66 Cl7.34 N8 O18 -","2","1","","Tan, Darlene Q.; Atherton, Amy L.; Smith, Austin J.; Soldi, Cristian; Hurley, Katherine A.; Fettinger, James C.; Shaw, Jared T.","Synthesis of a γ-Lactam Library via Formal Cycloaddition of Imines and Substituted Succinic Anhydrides.","ACS combinatorial science","2012","14","3","218","223","10.1021/co2001873","","","0.71073","MoKα","","0.0424","0.0388","","","0.1094","0.1122","","","","","","1.058","","","","has coordinates,has disorder","179591","2020-10-21","18:00:00",""
"4505630","8.6868","0.0003","12.061","0.0003","16.5857","0.0006","90","","90.843","0.002","90","","1737.52","0.1","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H12 N2 O S4 -","- C16 H12 N2 O S4 -","- C64 H48 N8 O4 S16 -","4","1","","Verma, Rajiv Kumar; Verma, Girijesh Kumar; Shukla, Gaurav; Nagaraju, Anugula; Singh, Maya Shankar","4-Dimethylamino Pyridine-Promoted One-Pot Three-Component Regioselective Synthesis of Highly Functionalized 4H-Thiopyrans via Heteroannulation of β-Oxodithioesters.","ACS combinatorial science","2012","14","3","224","230","10.1021/co200203e","","","0.71073","MoKα","","0.0495","0.0374","","","0.1104","0.1216","","","","","","0.982","","","","has coordinates","301842","2025-08-21","00:37:16",""
"4506575","10.9445","0.0005","17.8505","0.0007","9.2774","0.0004","90","","104.951","0.002","90","","1751.12","0.13","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 N3 O2 -","- C22 H17 N3 O2 -","- C88 H68 N12 O8 -","4","1","","Xu, Zhigang; Ayaz, Muhammad; Cappelli, Alexandra A.; Hulme, Christopher","General One-pot, Two-Step Protocol Accessing a Range of Novel Polycyclic Heterocycles with High Skeletal Diversity.","ACS combinatorial science","2012","14","8","460","464","10.1021/co300046r","","","0.71073","MoKα","","0.0469","0.0364","","","0.09","0.0968","","","","","","1.032","","","","has coordinates","301842","2025-08-21","00:37:18",""
"4506576","13.1973","0.0006","14.8812","0.0007","10.1948","0.0005","90","","110.978","0.003","90","","1869.47","0.16","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H19 F3 N4 O2 -","- C21 H19 F3 N4 O2 -","- C84 H76 F12 N16 O8 -","4","1","","Xu, Zhigang; Ayaz, Muhammad; Cappelli, Alexandra A.; Hulme, Christopher","General One-pot, Two-Step Protocol Accessing a Range of Novel Polycyclic Heterocycles with High Skeletal Diversity.","ACS combinatorial science","2012","14","8","460","464","10.1021/co300046r","","","1.54178","CuKα","","0.0498","0.0368","","","0.0906","0.1003","","","","","","1.034","","","","has coordinates","179601","2020-10-21","18:00:00",""
"4506577","6.1622","0.0006","8.8128","0.0009","29.313","0.003","90","","90","","90","","1591.9","0.3","298","2","298","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C19 H24 O3 -","- C19 H24 O3 -","- C76 H96 O12 -","4","1","","Xue, Wei-Jian; Li, Qi; Gao, Fang-Fang; Zhu, Yan-Ping; Wang, Jun-Gang; Zhang, Wei; Wu, An-Xin","Diversity-Oriented Synthesis of Chromenes via Metal-Free Domino Reactions from Ketones and Phenols.","ACS combinatorial science","2012","14","8","478","483","10.1021/co3000506","","","0.71073","MoKα","","0.0606","0.0534","","","0.1252","0.1292","","","","","","1.095","","","","has coordinates","301842","2025-08-21","00:37:18",""
"4506578","22.398","0.003","15.1572","0.0017","23.824","0.003","90","","90","","90","","8088","1.7","200","2","200","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C15 H20 O3 -","- C15 H20 O3 -","- C360 H480 O72 -","24","3","","Xue, Wei-Jian; Li, Qi; Gao, Fang-Fang; Zhu, Yan-Ping; Wang, Jun-Gang; Zhang, Wei; Wu, An-Xin","Diversity-Oriented Synthesis of Chromenes via Metal-Free Domino Reactions from Ketones and Phenols.","ACS combinatorial science","2012","14","8","478","483","10.1021/co3000506","","","0.71073","MoKα","","0.0791","0.0569","","","0.1651","0.178","","","","","","1.077","","","","has coordinates,has disorder","301842","2025-08-21","00:37:18",""
"4506579","6.801","0.01","8.232","0.012","28.08","0.04","95.03","0.02","90.61","0.02","91.551","0.019","1565","4","296","2","296","2","","","","","","","","4","P 1","P 1","1","","","","- C23 H18 Cl2 O3 -","- C23 H18 Cl2 O3 -","- C46 H36 Cl4 O6 -","2","2","","Xue, Wei-Jian; Li, Qi; Gao, Fang-Fang; Zhu, Yan-Ping; Wang, Jun-Gang; Zhang, Wei; Wu, An-Xin","Diversity-Oriented Synthesis of Chromenes via Metal-Free Domino Reactions from Ketones and Phenols.","ACS combinatorial science","2012","14","8","478","483","10.1021/co3000506","","","0.71073","MoKα","","0.1714","0.1574","","","0.3464","0.3702","","","","","","1.363","","","","has coordinates","301842","2025-08-21","00:37:18",""
"4506580","8.9227","0.0018","14.534","0.003","15.883","0.003","90","","92.475","0.003","90","","2057.8","0.7","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C23 H28 O6 -","- C23 H28 O6 -","- C92 H112 O24 -","4","1","","Xue, Wei-Jian; Li, Qi; Gao, Fang-Fang; Zhu, Yan-Ping; Wang, Jun-Gang; Zhang, Wei; Wu, An-Xin","Diversity-Oriented Synthesis of Chromenes via Metal-Free Domino Reactions from Ketones and Phenols.","ACS combinatorial science","2012","14","8","478","483","10.1021/co3000506","","","0.71073","MoKα","","0.0529","0.043","","","0.1271","0.1351","","","","","","1.076","","","","has coordinates","301842","2025-08-21","00:37:18",""
"4506581","8.362","0.002","16.147","0.004","11.767","0.003","90","","96.513","0.004","90","","1578.5","0.7","298","2","298","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C17 H24 O3 -","- C17 H24 O3 -","- C68 H96 O12 -","4","1","","Xue, Wei-Jian; Li, Qi; Gao, Fang-Fang; Zhu, Yan-Ping; Wang, Jun-Gang; Zhang, Wei; Wu, An-Xin","Diversity-Oriented Synthesis of Chromenes via Metal-Free Domino Reactions from Ketones and Phenols.","ACS combinatorial science","2012","14","8","478","483","10.1021/co3000506","","","0.71073","MoKα","","0.0739","0.063","","","0.2021","0.2112","","","","","","1.094","","","","has coordinates","301842","2025-08-21","00:37:18",""
"4507134","5.6996","0.0006","12.8774","0.0013","18.4471","0.0018","90","","90","","90","","1353.9","0.2","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C14 H16 Br N O3 -","- C14 H16 Br N O3 -","- C56 H64 Br4 N4 O12 -","4","1","","Gerard, Baudouin; O'Shea, Morgan Welzel; Donckele, Etienne; Kesavan, Sarathy; Akella, Lakshmi B.; Xu, Hao; Jacobsen, Eric N.; Marcaurelle, Lisa A.","Application of a catalytic asymmetric Povarov reaction using chiral ureas to the synthesis of a tetrahydroquinoline library.","ACS combinatorial science","2012","14","11","621","630","10.1021/co300098v","","","0.71073","MoKα","","0.027","0.0236","","","0.0587","0.06","","","","","","1.068","","","","has coordinates","301842","2025-08-21","00:37:18",""