# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-30T23:59:53+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 'Acta Crystallographica Section D') 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
"2019342","25.393","0.0004","34.7193","0.0003","25.7201","0.0004","90","","90","","90","","22675.5","0.5","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","bq123","BQ123: cyclo(-D-Trp-D-Asp^-^-Pro-D-Val-Leu-).Na^+^ an endothelin-1 inhibitor","","- C35.22 H56.26 N6 Na2 O10.41 -","- C35.2225 H56.26 N6 Na O10.4075 -","- C563.56 H900.16 N96 Na16 O166.52 -","16","4","","Doi, Mitsunobu; Asano, Akiko; Ishida, Toshimasa; Katsuya, Yoshio; Mezaki, Yoshihiro; Sasaki, Masahiro; Terashima, Akira; Taniguchi, Taizo; Hasegawa, Hiroshi; Shiono, Masaaki","Caged and clustered structures of endothelin inhibitor BQ123, cyclo(-D-Trp-D-Asp−-Pro-D-Val-Leu-)χdotNa+, forming five and six coordination bonds between sodium ions and peptides","Acta Crystallographica Section D Biological Crystallography","2001","57","5","628","","10.1107/S0907444901002797","","","0.834","synchrotron","","0.0577","0.0576","","","0.1642","0.1642","","","","","","1.072","","","","has coordinates","283803","2023-05-16","08:05:52",""
"2019361","41.4764","0.0004","41.4764","0.0004","36.2358","0.0005","90","","90","","120","","53984.7","1","100","0.1","100","0.1","","","","","","","","5","R 3 2 :H","R 3 2""","155","Gramicidine S","","","- C188 H282 F12 N36 O58 -","- C188 H282 F12 N36 O58 -","- C1692 H2538 F108 N324 O522 -","9","0.5","","Llamas-Saiz, Antonio L.; Grotenbreg, Gijsbert M.; Overhand, Mark; van Raaij, Mark J.","Double-stranded helical twisted β-sheet channels in crystals of gramicidin S grown in the presence of trifluoroacetic and hydrochloric acids","Acta Crystallographica Section D Biological Crystallography","2007","63","3","401","407","10.1107/S0907444906056435","","","1.5418","CuKα","","0.1525","0.1461","","","0.3849","0.395","","","","","","1.864","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"2019362","15.9795","0.0009","21.8889","0.0013","26.8095","0.0018","90","","90","","90","","9377.3","1","293","2","293","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","B12r","","","- C70 H76.5 Co D33.5 N13 O23.5 P -","- C66.176 H105.862 Co N13 O21.912 P -","- C264.704 H423.448 Co4 N52 O87.648 P4 -","4","1","TM5035","Jogl, Gerwald; Wang, Xiaoping; Mason, Sax A.; Kovalevsky, Andrey; Mustyakimov, Marat; Fisher, Zöe; Hoffman, Christina; Kratky, Christoph; Langan, Paul","High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin","Acta Crystallographica Section D Biological Crystallography","2011","67","6","584","591","10.1107/S090744491101496X","","neutron","1.53798","neutron","","0.1231","0.0923","","","0.2363","0.2612","","","","","","1.054","","","","has coordinates,has disorder","209447","2020-10-21","18:00:00",""
"2310142","10.1602","0.0002","10.4228","0.0002","16.3042","0.0003","90","","90","","90","","1726.58","0.06","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C16 H26 N2 O7 -","- C16 H26 N2 O7 -","- C64 H104 N8 O28 -","4","1","","Kolstoe, Simon E.; Jenvey, Michelle C.; Purvis, Alan; Light, Mark E.; Thompson, Darren; Hughes, Peter; Pepys, Mark B.; Wood, Stephen P.","Interaction of serum amyloid P component with hexanoyl bis(<small>D</small>-proline) (CPHPC)","Acta Crystallographica Section D","2014","70","8","2232","2240","10.1107/S1399004714013455","","","0.71073","MoKα","","0.042","0.037","","","0.0823","0.0857","","","","","","1.089","","","","has coordinates,has disorder","176809","2020-10-21","18:00:00",""
"2312028","49.85","0.007","49.85","0.007","4.9234","0.0008","90","","90","","120","","10596","3","296.15","","296.15","","","","","","","","","4","R -3 :H","-R 3","148","","","","- C24 H22 N2 O3 -","- C24 H22 N2 O3 -","- C432 H396 N36 O54 -","18","1","","Topkan, Füsun; Özdemir, Mücahit; Özkan, Beyza Nur; Bozali, Kübra; Güler, Eray Metin; Zorlu, Yunus; Bulut, Mustafa; Görgülü, Ahmet Orhan; Yalçın, Bahattin","Hydrogen-bond-driven supramolecular helical assembly of a coumarin-substituted phthalonitrile derivative: synthesis and <i>in vitro</i> anticancer activity against colorectal adenocarcinoma","Acta Crystallographica Section D","2022","78","9","","","10.1107/S2059798322007823","","x-ray","0.71073","MoKα","","0.1993","0.1095","","","0.3201","0.3775","","","","","","1.146","","","","has coordinates,has disorder","277409","2022-08-26","01:41:47",""
"2312029","29.189","0.008","5.5877","0.0015","8.686","0.003","90","","90","","90","","1416.7","0.7","298","","298","","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- C16 H20 O3 -","- C16 H20 O3 -","- C64 H80 O12 -","4","1","","Topkan, Füsun; Özdemir, Mücahit; Özkan, Beyza Nur; Bozali, Kübra; Güler, Eray Metin; Zorlu, Yunus; Bulut, Mustafa; Görgülü, Ahmet Orhan; Yalçın, Bahattin","Hydrogen-bond-driven supramolecular helical assembly of a coumarin-substituted phthalonitrile derivative: synthesis and <i>in vitro</i> anticancer activity against colorectal adenocarcinoma","Acta Crystallographica Section D","2022","78","9","","","10.1107/S2059798322007823","","x-ray","0.71073","MoKα","","0.1051","0.0744","","","0.1956","0.2111","","","","","","1.051","","","","has coordinates,has disorder","277409","2022-08-26","01:41:48",""