# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-25T08:36:56+02:00
# 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 'Journal of Chemical Information and Modeling') 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
"4001602","16.4176","0.0009","16.4176","","77.83","0.004","90","","90","","120","","18167.6","1.4","150","2","150","2","","","","","","","","6","P 65","P 65","170","","","","- C42.33 H52.67 Br Cl0.67 N O3 -","- C42 H52 Br N O3 -","- C756 H936 Br18 N18 O54 -","18","3","","Melville, James L.; Lovelock, Kevin R. J.; Wilson, Claire; Allbutt, Bryan; Burke, Edmund K.; Lygo, Barry; Hirst, Jonathan D.","Exploring Phase-Transfer Catalysis with Molecular Dynamics and 3D/4D Quantitative Structure−Selectivity Relationships","Journal of Chemical Information and Modeling","2005","45","4","971","","10.1021/ci050051l","","","0.71073","MoKα","","0.1964","0.0923","","","0.2454","0.2839","","","","","","0.968","","","","has coordinates,has disorder","178377","2020-10-21","18:00:00",""
"5000124","7.571","0.001","9.31","0.001","11.687","0.001","94.58","0.01","101.49","0.01","90.15","0.01","804.54","","","","","","","","","","","","","5","P -1","-P 1","2","","","","- C14 H22 Cl2 N O1.5 -","- C17 H31 Cl2 N O3 -","- C34 H62 Cl4 N2 O6 -","2","1","","Froimowitz, M.; George, C.","Conformational Analysis and a Crystal Structure of Bupropion, an Antidepressant with Dopamine Reuptake Blocking Activity","Journal of Chemical Information and Modeling","1998","38","3","506","510","10.1021/ci980401m","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""