# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-07-25T06:37:17+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 'Molecular pharmaceutics') AND volume = 15 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
"1552843","5.9874","0.0005","16.1056","0.0015","23.4443","0.0019","90","","90.04","0.02","90","","2260.7","0.3","172","2","172","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C25 H38 O5 -","- C25 H38 O5 -","- C100 H152 O20 -","4","2","","Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.","Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.","Molecular pharmaceutics","2018","15","11","5349","5360","10.1021/acs.molpharmaceut.8b00818","","","0.71073","MoKα","","0.0639","0.0476","","","0.099","0.1052","","","","","","1.023","","","","has coordinates","301780","2025-08-18","21:43:28",""
"1552844","6.0018","0.0006","16.139","0.002","23.448","0.003","90","0.007","90.032","0.007","90","","2271.2","0.5","200","2","200","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C25 H38 O5 -","- C25 H38 O5 -","- C100 H152 O20 -","4","2","","Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.","Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.","Molecular pharmaceutics","2018","15","11","5349","5360","10.1021/acs.molpharmaceut.8b00818","","","0.71073","MoKα","","0.0812","0.059","","","0.1216","0.1326","","","","","","1.087","","","","has coordinates","301780","2025-08-18","21:43:28",""
"1552845","6.0524","0.0002","16.3826","0.0005","23.4238","0.0007","90","","90","","90","","2322.56","0.13","253","2","253","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C25 H38 O5 -","- C25 H38 O5 -","- C100 H152 O20 -","4","1","","Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.","Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.","Molecular pharmaceutics","2018","15","11","5349","5360","10.1021/acs.molpharmaceut.8b00818","","","0.71073","MoKα","","0.0944","0.0672","","","0.1554","0.1702","","","","","","1.101","","","","has coordinates,has disorder","301780","2025-08-18","21:43:28",""
"1552846","6.0587","0.0003","16.4386","0.001","23.3475","0.0014","90","","90","","90","","2325.3","0.2","260","2","260","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C25 H38 O5 -","- C25 H38 O5 -","- C100 H152 O20 -","4","1","","Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.","Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.","Molecular pharmaceutics","2018","15","11","5349","5360","10.1021/acs.molpharmaceut.8b00818","","","0.71073","MoKα","","0.2101","0.1079","","","0.1813","0.2085","","","","","","1.065","","","","has coordinates","301780","2025-08-18","21:43:28",""
"1552847","6.1145","0.0002","17.2901","0.0006","22.4334","0.0008","90","","90","","90","","2371.67","0.14","298","2","298","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C25 H38 O5 -","- C25 H38 O5 -","- C100 H152 O20 -","4","1","","Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.","Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.","Molecular pharmaceutics","2018","15","11","5349","5360","10.1021/acs.molpharmaceut.8b00818","","","0.71073","MoKα","","0.1172","0.0789","","","0.194","0.2185","","","","","","1.083","","","","has coordinates","301780","2025-08-18","21:43:28",""