# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-04-13T16:19:05+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 Molecular Structure') AND volume = 519 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
"1101090","28.836","0.003","3.6902","0.0002","12.116","0.001","90","","109.763","0.003","90","","1213.3","0.5","253","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C5 H5 N4 O1.5 -","- C5 H5 N4 O1.25 -","- C40 H40 N32 O10 -","8","1","","Mohammad Abul Haj; Juan M. Salas; Miguel Quirós; José Molina; René Faure","5-Oxo and 7-oxo derivatives of [1,2,4]triazolo-[1,5-a]pyrimidine: characterization and theoretical study","Journal of Molecular Structure","2000","519","","165","172","10.1016/S0022-2860(99)00303-8","","","","","","","0.036","","","0.037","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""