# Search results of SQL query from the Crystallography Open Database # Date and time performed: 2024-06-02T07:11:36+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 'The Journal of Physical Chemistry B') AND volume = 117 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 "1512262","5.067","0.002","18.451","0.008","14.842","0.007","90","","95.254","0.009","90","","1381.8","1","213","2","213","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C23 H38 N4 O7 S2 -","- C23 H38 N4 O7 S2 -","- C46 H76 N8 O14 S4 -","2","1","","Li, Fee; Bravo-Rodriguez, Kenny; Fernandez-Oliva, Miguel; Ramirez-Anguita, Juan M.; Merz, Klaus; Winter, Manuela; Lehmann, Christian W.; Sander, Wolfram; Sanchez-Garcia, Elsa","Stereochemistry Rules: A Single Stereocenter Changes the Conformation of a Cyclic Tetrapeptide","The Journal of Physical Chemistry B","2013","117","37","10785","","10.1021/jp406497r","","","0.71073","MoKα","","0.0888","0.0743","","","0.176","0.1879","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00","" "1512263","16.1483","0.0011","18.7091","0.0012","18.8204","0.0012","90","","90","","90","","5686","0.6","","","","","","","","","","","hexane,aceticacid","5","P 21 21 21","P 2ac 2ab","19","","Title","","- C23 H38 N4 O7 S2 -","- C23 H38 N4 O7 S2 -","- C184 H304 N32 O56 S16 -","8","2","","Li, Fee; Bravo-Rodriguez, Kenny; Fernandez-Oliva, Miguel; Ramirez-Anguita, Juan M.; Merz, Klaus; Winter, Manuela; Lehmann, Christian W.; Sander, Wolfram; Sanchez-Garcia, Elsa","Stereochemistry Rules: A Single Stereocenter Changes the Conformation of a Cyclic Tetrapeptide","The Journal of Physical Chemistry B","2013","117","37","10785","","10.1021/jp406497r","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""