# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T15:00:24+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 = 21 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
"4514905","5.7293","0.0001","15.1954","0.0003","18.1245","0.0005","90","","96.688","0.002","90","","1567.16","0.06","294.4","0.2","294.4","0.2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C21 H14 O2 S -","- C21 H14 O2 S -","- C84 H56 O8 S4 -","4","1","","Singh, Dileep Kumar; Jang, Kyungkuk; Kim, Jinhwang; Lee, Jeeyeon; Kim, Ikyon","Intramolecular Electrophilic Cyclization Approach to 6-Substituted Naphtho[2,1- b]benzofurans: Novel Dual-State Emissive Fluorophores with Blue Emission.","ACS combinatorial science","2019","21","5","408","416","10.1021/acscombsci.9b00006","","x-ray","1.54184","CuKα","","0.0336","0.0322","","","0.0923","0.0949","","","","","","1.059","","","","has coordinates","220066","2020-10-21","18:00:00",""
"4514906","29.608","0.003","7.135","0.0009","10.0478","0.0011","90","","90","0.004","90","","2122.6","0.4","296","2","296","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C13 H9 F N2 -","- C13 H9 F N2 -","- C104 H72 F8 N16 -","8","1","","Mishra, Nidhi; Singh, Anoop S.; Agrahari, Anand K.; Singh, Sumit K.; Singh, Mala; Tiwari, Vinod K.","Synthesis of Benz-Fused Azoles via C-Heteroatom Coupling Reactions Catalyzed by Cu(I) in the Presence of Glycosyltriazole Ligands.","ACS combinatorial science","2019","21","5","389","399","10.1021/acscombsci.9b00004","","","0.71073","MoKα","","0.1071","0.054","","","0.1306","0.1762","","","","","","1.011","","","","has coordinates","220067","2020-10-21","18:00:00",""
"4514907","5.4865","0.0002","19.6475","0.0005","20.5452","0.0006","90","","90","","90","","2214.69","0.12","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H27 N3 O5 -","- C24 H27 N3 O5 -","- C96 H108 N12 O20 -","4","1","","Mishra, Nidhi; Singh, Anoop S.; Agrahari, Anand K.; Singh, Sumit K.; Singh, Mala; Tiwari, Vinod K.","Synthesis of Benz-Fused Azoles via C-Heteroatom Coupling Reactions Catalyzed by Cu(I) in the Presence of Glycosyltriazole Ligands.","ACS combinatorial science","2019","21","5","389","399","10.1021/acscombsci.9b00004","","x-ray","0.71073","MoKα","","0.0389","0.0334","","","0.0763","0.0802","","","","","","0.979","","","","has coordinates","220068","2020-10-21","18:00:00",""
"4514908","19.735","0.009","5.187","0.003","25.427","0.015","90","","110.875","0.013","90","","2432","2","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H9 N3 O2 S -","- C13 H9 N3 O2 S -","- C104 H72 N24 O16 S8 -","8","2","","Mishra, Nidhi; Singh, Anoop S.; Agrahari, Anand K.; Singh, Sumit K.; Singh, Mala; Tiwari, Vinod K.","Synthesis of Benz-Fused Azoles via C-Heteroatom Coupling Reactions Catalyzed by Cu(I) in the Presence of Glycosyltriazole Ligands.","ACS combinatorial science","2019","21","5","389","399","10.1021/acscombsci.9b00004","","","0.71073","MoKα","","0.0997","0.0564","","","0.144","0.1733","","","","","","0.985","","","","has coordinates","220069","2020-10-21","18:00:00",""
"4514909","28.396","0.003","4.995","0.0005","20.877","0.002","90","","106.921","0.003","90","","2833","0.5","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C16 H14 N2 O S -","- C16 H14 N2 O S -","- C128 H112 N16 O8 S8 -","8","1","","Barve, Indrajeet J.; Chang, Wong-Jin; Lin, Yen-Tzu; Thikekar, Tushar Ulhas; Sun, Chung-Ming","Base Controlled Three-Component Regioselective Synthesis of 2-Imino Thiazolines and 2-Thioxoimidazolin-4-ones.","ACS combinatorial science","2019","21","4","269","275","10.1021/acscombsci.8b00152","","","0.71073","MoKα","","0.1083","0.0834","","","0.2062","0.2302","","","","","","1.045","","","","has coordinates,has disorder","220070","2020-10-21","18:00:00",""
"4514910","10.0749","0.0003","10.0749","0.0003","24.547","0.001","90","","90","","90","","2491.61","0.15","200","2","200","2","","","","","","","","5","P 41","P 4w","76","","","","- C31 H26 N2 O2 S -","- C31 H26 N2 O2 S -","- C124 H104 N8 O8 S4 -","4","1","","Barve, Indrajeet J.; Chang, Wong-Jin; Lin, Yen-Tzu; Thikekar, Tushar Ulhas; Sun, Chung-Ming","Base Controlled Three-Component Regioselective Synthesis of 2-Imino Thiazolines and 2-Thioxoimidazolin-4-ones.","ACS combinatorial science","2019","21","4","269","275","10.1021/acscombsci.8b00152","","","0.71073","MoKα","","0.0714","0.0418","","","0.0765","0.0869","","","","","","0.979","","","","has coordinates","220071","2020-10-21","18:00:00",""
"4514911","12.6875","0.0016","11.3244","0.0014","26.09","0.003","90","","90","","90","","3748.6","0.8","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C21 H22 N2 O2 S -","- C21 H22 N2 O2 S -","- C168 H176 N16 O16 S8 -","8","1","","Barve, Indrajeet J.; Chang, Wong-Jin; Lin, Yen-Tzu; Thikekar, Tushar Ulhas; Sun, Chung-Ming","Base Controlled Three-Component Regioselective Synthesis of 2-Imino Thiazolines and 2-Thioxoimidazolin-4-ones.","ACS combinatorial science","2019","21","4","269","275","10.1021/acscombsci.8b00152","","","0.71073","MoKα","","0.0578","0.0389","","","0.082","0.0904","","","","","","1.025","","","","has coordinates","220072","2020-10-21","18:00:00",""
"4514912","5.4995","0.0011","18.143","0.004","22.295","0.005","90","","90","","90","","2224.5","0.8","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C25 H27 N3 O6 -","- C25 H27 N3 O6 -","- C100 H108 N12 O24 -","4","1","","Liu, Shih-I; Haung, Jia-Yun; Barve, Indrajeet J.; Huang, Sheng-Cih; Sun, Chung-Ming","Enantioselective Synthesis of Hydantoin and Diketopiperazine-Fused Tetrahydroisoquinolines via Pictet-Spengler Reaction.","ACS combinatorial science","2019","21","4","336","344","10.1021/acscombsci.9b00005","","","1.54178","CuKα","","0.0629","0.056","","","0.1442","0.1595","","","","","","1.082","","","","has coordinates","220073","2020-10-21","18:00:00",""
"4514913","14.811","0.0013","16.4734","0.0014","19.615","0.0016","100.872","0.003","90.005","0.004","111.647","0.004","4355.7","0.7","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C23 H23 N2 O4 S -","- C24 H25.25 N2 O4 S -","- C192 H202 N16 O32 S8 -","8","4","","Liu, Shih-I; Haung, Jia-Yun; Barve, Indrajeet J.; Huang, Sheng-Cih; Sun, Chung-Ming","Enantioselective Synthesis of Hydantoin and Diketopiperazine-Fused Tetrahydroisoquinolines via Pictet-Spengler Reaction.","ACS combinatorial science","2019","21","4","336","344","10.1021/acscombsci.9b00005","","","1.54178","CuKα","","0.0683","0.0637","","","0.1616","0.1661","","","","","","1.021","","","","has coordinates,has disorder","220074","2020-10-21","18:00:00",""
"4514914","8.2378","0.0004","8.6386","0.0004","12.0226","0.0006","90","","99.287","0.003","90","","844.35","0.07","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C19 H20 N2 O6 -","- C19 H20 N2 O6 -","- C38 H40 N4 O12 -","2","1","","Liu, Shih-I; Haung, Jia-Yun; Barve, Indrajeet J.; Huang, Sheng-Cih; Sun, Chung-Ming","Enantioselective Synthesis of Hydantoin and Diketopiperazine-Fused Tetrahydroisoquinolines via Pictet-Spengler Reaction.","ACS combinatorial science","2019","21","4","336","344","10.1021/acscombsci.9b00005","","","1.54178","CuKα","","0.0282","0.0276","","","0.0731","0.0738","","","","","","1.043","","","","has coordinates","220075","2020-10-21","18:00:00",""
"4514915","8.2567","0.0002","10.4077","0.0003","20.4581","0.0005","90","","90","","90","","1758.03","0.08","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H20 N2 O6 -","- C19 H20 N2 O6 -","- C76 H80 N8 O24 -","4","1","","Liu, Shih-I; Haung, Jia-Yun; Barve, Indrajeet J.; Huang, Sheng-Cih; Sun, Chung-Ming","Enantioselective Synthesis of Hydantoin and Diketopiperazine-Fused Tetrahydroisoquinolines via Pictet-Spengler Reaction.","ACS combinatorial science","2019","21","4","336","344","10.1021/acscombsci.9b00005","","","1.54178","CuKα","","0.0272","0.027","","","0.0701","0.0702","","","","","","1.075","","","","has coordinates","220076","2020-10-21","18:00:00",""
"4514916","7.6852","0.0002","10.0944","0.0002","15.8894","0.0003","102.737","0.002","102.286","0.002","100.664","0.004","1139.46","0.05","295","","295","","","","","","","","","5","P -1","-P 1","2","","","","- C26 H24 N2 O3 Se -","- C26 H24 N2 O3 Se -","- C52 H48 N4 O6 Se2 -","2","1","","Vyhivskyi, Oleksandr; Dlin, Egor A.; Finko, Alexander V.; Stepanova, Saiyyna P.; Ivanenkov, Yan A.; Skvortsov, Dmitry A.; Mironov, Andrei V.; Zyk, Nikolay V.; Majouga, Alexander G.; Beloglazkina, Elena K.","Copper-Promoted C-Se Cross-Coupling of 2-Selenohydantoins with Arylboronic Acids in an Open Flask.","ACS combinatorial science","2019","21","6","456","464","10.1021/acscombsci.9b00021","","","1.54178","CuKα","","0.041","0.041","","","0.0588","0.0588","","","","1.11","1.11","1.11","","","","has coordinates","220077","2020-10-21","18:00:00",""
"4514917","5.7091","0.0002","11.1223","0.0004","12.4991","0.0005","105.121","0.003","101.686","0.003","98.661","0.003","732.73","0.05","295","","293","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H16 N2 O2 Se -","- C15 H16 N2 O2 Se -","- C30 H32 N4 O4 Se2 -","2","1","","Vyhivskyi, Oleksandr; Dlin, Egor A.; Finko, Alexander V.; Stepanova, Saiyyna P.; Ivanenkov, Yan A.; Skvortsov, Dmitry A.; Mironov, Andrei V.; Zyk, Nikolay V.; Majouga, Alexander G.; Beloglazkina, Elena K.","Copper-Promoted C-Se Cross-Coupling of 2-Selenohydantoins with Arylboronic Acids in an Open Flask.","ACS combinatorial science","2019","21","6","456","464","10.1021/acscombsci.9b00021","","","1.54178","CuKα","","0.0418","0.0347","","","0.049","0.051","","","","1.13","1.13","1.05","","","","has coordinates","220078","2020-10-21","18:00:00",""
"4514918","14.3159","0.0001","10.6004","0.0001","12.1334","0.0001","90","","98.394","0.001","90","","1821.57","0.03","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H23 N5 O -","- C20 H23 N5 O -","- C80 H92 N20 O4 -","4","1","","Junaid, Ahmad; Lim, Felicia Phei Lin; Tiekink, Edward R. T.; Dolzhenko, Anton V.","New One-Pot Synthesis of 1,3,5-Triazines: Three-Component Condensation, Dimroth Rearrangement, and Dehydrogenative Aromatization.","ACS combinatorial science","2019","21","7","548","555","10.1021/acscombsci.9b00079","","","1.54178","CuKα","","0.0343","0.0327","","","0.0851","0.0868","","","","","","1.046","","","","has coordinates","220079","2020-10-21","18:00:00",""
"4514919","8.9672","0.0003","13.9684","0.0005","14.9369","0.0005","90.013","0.002","90.036","0.002","96.329","0.002","1859.55","0.11","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C21 H16 F3 N4 -","- C21 H17 F3 N4 -","- C84 H68 F12 N16 -","4","2","","He, Qiu-Xing; Liang, Yao-Feng; Xu, Chang; Yao, Xiao-Kun; Cao, Hua; Yao, Hua-Gang","Highly Regioselective, Acid-Catalyzed, Three-Component Cascade Reaction for the Synthesis of 2-aminopyridine-Decorated Imidazo[1,2- a]pyridine.","ACS combinatorial science","2019","21","3","149","153","10.1021/acscombsci.8b00149","","","0.71073","MoKα","","0.0909","0.0766","","","0.2269","0.2454","","","","","","1.049","","","","has coordinates","220080","2020-10-21","18:00:00",""
"4515842","14.7787","0.0006","5.9377","0.0002","16.8849","0.0007","90","","107.428","0.002","90","","1413.66","0.1","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C33 H39 N O4 -","- C33 H39 N O4 -","- C66 H78 N2 O8 -","2","1","","Nongthombam, Geetmani Singh; Borah, Kasmika; Muinao, Thingreila; Silla, Yumnam; Pal, Mintu; Deka Boruah, Hari Prasanna; Boruah, Romesh Chandra","Synthesis of D-Ring Annulated Pyridosteroids from β-Formyl Enamides and Their Biological Evaluations.","ACS combinatorial science","2019","21","1","11","27","10.1021/acscombsci.8b00140","","","0.71073","MoKα","","0.08","0.0552","","","0.1371","0.1547","","","","","","1.0335","","","","has coordinates","225942","2020-10-21","18:00:00",""