# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-10T06:46:26+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 'Acta crystallographica. Section A, Foundations and advances') 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
"2312319","8.948","0.002","12.19","0.002","14.881","0.002","83.865","0.002","75.6","0.003","80.454","0.004","1546.7","0.5","100","","100","","","","","","","","","5","P -1","-P 1","2","BI-3812, pentahydrate","1-(5-chloro-4-((8-methoxy-1-methyl-3-(2-(methylamino)-2-oxoethoxy)-2-oxo-1,2-dihydroquinolin-6-yl)amino)pyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide","","- C26 H42 Cl N7 O10 -","- C26 H42 Cl N7 O10 -","- C52 H84 Cl2 N14 O20 -","2","1","LU5029","Gorelik, Tatiana E.; Lukat, Peer; Kleeberg, Christian; Blankenfeldt, Wulf; Mueller, Rolf","Molecular replacement for small-molecule crystal structure determination from X-ray and electron diffraction data with reduced resolution.","Acta crystallographica. Section A, Foundations and advances","2023","79","Pt 6","504","514","10.1107/S2053273323008458","","","0.61992","synchrotron","","0.0433","0.042","","","0.1193","0.1211","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","288122","2023-12-07","11:45:47",""
"2312320","8.433","","13.424","","13.68","","108.22","","103.75","","107.49","","1305.6","","80","","293","2","","","","","","","","5","P -1","-P 1","2","BI-3812","1-(5-chloro-4-((8-methoxy-1-methyl-3-(2-(methylamino)-2-oxoethoxy)-2-oxo-1,2-dihydroquinolin-6-yl)amino)pyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide","","- C26 H32 Cl N7 O5 -","- C52 H64 Cl2 N14 O10 -","- C52 H64 Cl2 N14 O10 -","1","0.5","","Gorelik, Tatiana E.; Lukat, Peer; Kleeberg, Christian; Blankenfeldt, Wulf; Mueller, Rolf","Molecular replacement for small-molecule crystal structure determination from X-ray and electron diffraction data with reduced resolution.","Acta crystallographica. Section A, Foundations and advances","2023","79","Pt 6","504","514","10.1107/S2053273323008458","","","0.0251","","","0.3847","0.3668","","","0.6942","0.7102","","","","","","3.613","","","","has coordinates","288122","2023-12-07","11:45:47",""