# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T08:25:00+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 = 13 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
"4501438","10.7281","0.0012","11.1802","0.0015","14.3213","0.0019","101.425","0.001","102.836","0.001","112.312","0.002","1471.5","0.3","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H15 N3 O S -","- C15 H15 N3 O S -","- C60 H60 N12 O4 S4 -","4","2","","Zhuang, Qi-Ya; Wang, Xiang; Gao, Yuan; Shi, Feng; Jiang, Bo; Tu, Shu-Jiang","Diversity-oriented synthesis of spiro-substituted 1,3-thiazine library via a one-pot, two-step, three-component reaction.","ACS combinatorial science","2011","13","1","84","88","10.1021/co100034v","","","0.71073","MoKα","","0.106","0.0476","","","0.0844","0.094","","","","","","1.027","","","","has coordinates,has disorder","179545","2020-10-21","18:00:00",""
"4501439","6.4434","0.0006","11.249","0.0012","11.3527","0.0014","115.042","0.002","104.481","0.001","94.405","0.001","706.01","0.13","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H15 N3 O S -","- C15 H15 N3 O S -","- C30 H30 N6 O2 S2 -","2","1","","Zhuang, Qi-Ya; Wang, Xiang; Gao, Yuan; Shi, Feng; Jiang, Bo; Tu, Shu-Jiang","Diversity-oriented synthesis of spiro-substituted 1,3-thiazine library via a one-pot, two-step, three-component reaction.","ACS combinatorial science","2011","13","1","84","88","10.1021/co100034v","","","0.71073","MoKα","","0.079","0.0518","","","0.1226","0.1358","","","","","","1.029","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501440","17.5878","0.0016","10.5568","0.001","16.1787","0.0015","90","","97.404","0.002","90","","2978.9","0.5","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C18 H15 Cl N2 -","- C18 H15 Cl N2 -","- C144 H120 Cl8 N16 -","8","1","","Liu, Guannan; Zhou, Yu; Lin, Daizong; Wang, Jinfang; Zhang, Lei; Jiang, Hualiang; Liu, Hong","Synthesis of Pyrrolo[1,2-a]quinoxalines via gold(I)-mediated cascade reactions.","ACS combinatorial science","2011","13","3","209","213","10.1021/co1000844","","","0.71073","MoKα","","0.0567","0.0465","","","0.1225","0.1292","","","","","","1.044","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501441","7.632","0.0004","18.751","0.0009","11.424","0.0005","90","","97.479","0.001","90","","1620.95","0.14","294","2","294","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Ethyl 6-(5-fluoro-2-methyl-2,3-dihydrobenzofuran-7-yl)-2-methylnicotinate","","- C18 H18 F N O3 -","- C18 H18 F N O3 -","- C72 H72 F4 N4 O12 -","4","1","","Kantevari, Srinivas; Patpi, Santhosh Reddy; Addla, Dinesh; Putapatri, Siddamal Reddy; Sridhar, Balasubramanian; Yogeeswari, Perumal; Sriram, Dharmarajan","Facile diversity-oriented synthesis and antitubercular evaluation of novel aryl and heteroaryl tethered pyridines and dihydro-6H-quinolin-5-ones derived via variants of the Bohlmann-Rahtz Reaction.","ACS combinatorial science","2011","13","4","427","435","10.1021/co2000604","","","0.71073","MoKα","","0.0812","0.0723","","","0.2123","0.2225","","","","","","1.047","","","","has coordinates,has disorder","179545","2020-10-21","18:00:00",""
"4501442","6.1224","0.0006","13.5559","0.0013","17.1158","0.0016","90","","94.031","0.002","90","","1417","0.2","294","2","294","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","2-(5-chlorothiophen-2-yl)-6,6-dimethyl-7,8-dihydroquinolin-5(6H)-one","","- C15 H14 Cl N O S -","- C15 H14 Cl N O S -","- C60 H56 Cl4 N4 O4 S4 -","4","1","","Kantevari, Srinivas; Patpi, Santhosh Reddy; Addla, Dinesh; Putapatri, Siddamal Reddy; Sridhar, Balasubramanian; Yogeeswari, Perumal; Sriram, Dharmarajan","Facile diversity-oriented synthesis and antitubercular evaluation of novel aryl and heteroaryl tethered pyridines and dihydro-6H-quinolin-5-ones derived via variants of the Bohlmann-Rahtz Reaction.","ACS combinatorial science","2011","13","4","427","435","10.1021/co2000604","","","0.71073","MoKα","","0.0668","0.0595","","","0.1265","0.1304","","","","","","1.245","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4501443","8.3406","0.0009","6.4842","0.0007","28.312","0.003","90","","98.158","0.002","90","","1515.7","0.3","294","2","294","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","6,6-bis(hydroxymethyl)-2-p-tolyl-7,8-dihydroquinolin-5(6H)-one","","- C18 H19 N O3 -","- C18 H19 N O3 -","- C72 H76 N4 O12 -","4","1","","Kantevari, Srinivas; Patpi, Santhosh Reddy; Addla, Dinesh; Putapatri, Siddamal Reddy; Sridhar, Balasubramanian; Yogeeswari, Perumal; Sriram, Dharmarajan","Facile diversity-oriented synthesis and antitubercular evaluation of novel aryl and heteroaryl tethered pyridines and dihydro-6H-quinolin-5-ones derived via variants of the Bohlmann-Rahtz Reaction.","ACS combinatorial science","2011","13","4","427","435","10.1021/co2000604","","","0.71073","MoKα","","0.1013","0.0751","","","0.1385","0.1492","","","","","","1.169","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4501444","24.984","0.002","7.5435","0.0006","13.9681","0.0011","90","","90","","90","","2632.5","0.4","294","2","294","2","","","","","","","","5","P n a 21","P 2c -2n","33","","3-Dimethylamino-1-(5-fluoro-2-methyl-2,3-dihydrobenzofuran-7-yl)propenone","","- C14 H16 F N O2 -","- C14 H16 F N O2 -","- C112 H128 F8 N8 O16 -","8","2","","Kantevari, Srinivas; Patpi, Santhosh Reddy; Addla, Dinesh; Putapatri, Siddamal Reddy; Sridhar, Balasubramanian; Yogeeswari, Perumal; Sriram, Dharmarajan","Facile diversity-oriented synthesis and antitubercular evaluation of novel aryl and heteroaryl tethered pyridines and dihydro-6H-quinolin-5-ones derived via variants of the Bohlmann-Rahtz Reaction.","ACS combinatorial science","2011","13","4","427","435","10.1021/co2000604","","","0.71073","MoKα","","0.0418","0.0376","","","0.1007","0.1043","","","","","","1.06","","","","has coordinates,has disorder","179545","2020-10-21","18:00:00",""
"4501445","11.89","0.002","17.956","0.004","12.679","0.003","90","","113.643","0.004","90","","2479.7","0.9","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 F N O3 -","- C32 H24 F N O3 -","- C128 H96 F4 N4 O12 -","4","1","","Aggarwal, Trapti; Imam, Maryam; Kaushik, Naveen K.; Chauhan, Virander S.; Verma, Akhilesh K.","Pyrano[4,3-b]quinolines library generation via iodocyclization and palladium-catalyzed coupling reactions.","ACS combinatorial science","2011","13","5","530","536","10.1021/co200100z","","","0.71073","MoKα","","0.1605","0.0932","","","0.2091","0.2352","","","","","","1.056","","","","has coordinates","179545","2020-10-21","18:00:00",""
"4501446","22.9061","0.0019","22.9061","0.0019","14.7776","0.0013","90","","90","","90","","7753.7","1.1","298","2","298","2","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C22 H16 Cl N3 O -","- C22 H16 Cl N3 O -","- C352 H256 Cl16 N48 O16 -","16","1","","Wang, Shu-Liang; Ding, Jie; Jiang, Bo; Gao, Yuan; Tu, Shu-Jiang","Microwave-assisted solvent-dependent reaction: chemoselective synthesis of quinoxalin-2(1H)-ones, benzo[d]imidazoles and dipeptides.","ACS combinatorial science","2011","13","5","572","577","10.1021/co2001247","","","0.71073","MoKα","","0.153","0.0491","","","0.0718","0.0853","","","","","","0.952","","","","has coordinates","201982","2020-10-21","18:00:00",""