# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T08:59:17+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 'Molbank') AND volume = 2020 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
"1557478","15.552","0.007","4.355","0.002","16.234","0.007","90","","107.41","0.011","90","","1049.1","0.8","125","","125","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H13 N O4 -","- C10 H13 N O4 -","- C40 H52 N4 O16 -","4","1","","Aitken, R.; Bloomfield, Charles; McGeachie, Liam; Slawin, Alexandra","Diethyl Pyrrole-2,5-Dicarboxylate","Molbank","2020","2020","1","M1117","","10.3390/M1117","","","1.54187","CuKα","","0.0654","0.0607","","","0.1456","0.1519","","","","","","0.963","","","","has coordinates","249073","2020-10-21","18:00:00",""
"1558005","15.7937","0.0003","7.4944","0.0001","20.8812","0.0002","90","","97.436","0.0013","90","","2450.8","0.06","93","","93","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C25 H34 O6 -","- C25 H34 O6 -","- C100 H136 O24 -","4","2","","Kanno, Yuichiro; Kusakabe, Taichi; Saito, Nao; Kikkawa, Shoko; Takahashi, Keisuke; Azumaya, Isao; Nemoto, Kiyomitsu; Kato, Keisuke","Improved Synthesis and Determination of the Biologically Active Diastereomer of YK11","Molbank","2020","2020","2","M1125","","10.3390/M1125","","","1.54187","CuKα","","0.041","0.0408","","","0.1132","0.1136","","","","","","1.056","","","","has coordinates","251752","2020-10-21","18:00:00",""
"1558006","4.7803","0.0002","25.1943","0.0014","11.434","0.0006","90","","92.369","0.005","90","","1375.89","0.12","173","","173","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C13 H17 N O3 S2 -","- C13 H17 N O3 S2 -","- C52 H68 N4 O12 S8 -","4","1","","Aitken, R. Alan; Fotherby, Fiona M.; Slawin, Alexandra M. Z.","2,6-exo-8,12-exo-10-Butyl-13-oxa-3,5-dithia-10-azatetracyclo[5.5.1.02,6.08,12]tridecane-9,11-dione","Molbank","2020","2020","2","M1123","","10.3390/M1123","","","1.54184","CuKα","","0.0556","0.0463","","","0.1332","0.1406","","","","","","1.061","","","","has coordinates","251753","2020-10-21","18:00:00",""
"1558194","9.4765","0.0003","9.2067","0.0003","24.1253","0.0007","90","","92.1209","0.0007","90","","2103.43","0.11","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C23 H18 Br N O6 -","- C23 H18 Br N O6 -","- C92 H72 Br4 N4 O24 -","4","1","","Ryzhkova, Yuliya E.; Ryzhkov, Fedor V.; Elinson, Michail N.","3-(4-Bromophenyl)-4-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl](m-tolyl)methyl}isoxazol-5(2H)-one","Molbank","2020","2020","2","M1135","","10.3390/M1135","","","0.71073","MoKα","","0.0604","0.04","","","0.0893","0.1023","","","","","","1.046","","","","has coordinates","252945","2020-10-21","18:00:00",""
"1558802","5.5972","0.0002","15.0183","0.0006","16.7717","0.0006","90","","90","","90","","1409.84","0.09","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C17 H16 N2 O4 -","- C17 H16 N2 O4 -","- C68 H64 N8 O16 -","4","1","","Konstantinova, Lidia S.; Tolmachev, Mikhail A.; Popov, Vadim V.; Rakitin, Oleg A.","Ethyl 11a,12-Dihydrobenzo[b]benzo[5,6][1,4]oxazino[2,3-e][1,4]oxazine-5a(6H)-carboxylate","Molbank","2020","2020","3","M1149","","10.3390/M1149","","","0.71073","MoKα","","0.0423","0.0345","","","0.0855","0.0914","","","","","","1.04","","","","has coordinates","255133","2020-10-21","18:00:00",""
"1559276","7.8666","0.0009","10.2719","0.0013","11.8789","0.0015","87.557","0.009","77.371","0.008","73.908","0.007","899.8","0.2","93","","93","","","","","","","","","3","P -1","-P 1","2","","","","- C10 H13 Cl -","- C10 H13 Cl -","- C40 H52 Cl4 -","4","2","","Aitken, R. Alan; Slawin, Alexandra M. Z.","2,4,6-Trimethylbenzyl Chloride (α2-Chloroisodurene)","Molbank","2020","2020","3","M1156","","10.3390/M1156","","","0.71075","MoKα","","0.0304","0.029","","","0.089","0.0901","","","","","","1.063","","","","has coordinates","258174","2020-10-21","18:00:00",""
"1559475","15.8302","0.0005","10.138","0.0003","14.2916","0.0007","90","","114.267","0.001","90","","2090.95","0.14","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C11 H13 N O3 -","- C11 H13 N O3 -","- C88 H104 N8 O24 -","8","1","","Hajib, Sara; Boukhssas, Salaheddine; Aouine, Younas; Alami, Anouar; Faraj, Hassane; Zouihri, Hafid; El Bali, Brahim; Lachkar, Mohammed","4,4-Bis(hydroxymethyl)-2-phenyl-2-oxazoline","Molbank","2020","2020","4","M1163","","10.3390/M1163","","","0.71073","MoKα","","0.0529","0.0439","","","0.1213","0.1289","","","","","","1.065","","","","has coordinates,has Fobs","277994","2022-09-20","08:32:41",""
"1559712","8.5598","0.0014","14.825","0.004","10.853","0.002","90","","108.57","0.013","90","","1305.5","0.5","300","2","300","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","poly[1,3-dimethyltetrahydropyrimidin-2(1<i>H</i>)-iminium [tri-μ~2~-cyanido-κ^6^ C:<i>N</i>-dicuprate(I)]]","","- C9 H14 Cu2 N6 -","- C9 H14 Cu2 N6 -","- C36 H56 Cu8 N24 -","4","1","","Corfield, Peter W. R.; Dayrit, Joseph R.","Poly[1,3-Dimethyltetrahydropyrimidin-2(1H)-iminium [tri-µ2-cyanido-κ6C:N-dicuprate(I)]]","Molbank","2020","2020","4","M1170","","10.3390/M1170","","","0.7107","MoKα","","0.0523","0.0336","","","0.0893","0.0932","","","","","","1.07","","","","has coordinates,has disorder","259632","2020-12-06","21:26:36",""
"1559973","7.6002","0.0003","13.6714","0.0005","14.7436","0.0005","97.065","0.003","101.868","0.003","93.363","0.003","1482.24","0.1","100.01","0.1","100.01","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C29 H40 Cl2 N2 Ni O4 -","- C29 H40 Cl2 N2 Ni O4 -","- C58 H80 Cl4 N4 Ni2 O8 -","2","1","","Lukyanov, Daniil A.; Borisova, Anna S.; Levin, Oleg V.","6,6′-{[Ethane-1,2-diylbis(azaneylylidene)]bis(methaneylylidene)}bis[2-(hexyloxy)phenolato] Nickel(II)","Molbank","2020","2020","4","M1174","","10.3390/M1174","","x-ray","0.71073","MoKα","","0.051","0.0355","","","0.0759","0.0833","","","","","","1.043","","","","has coordinates","260831","2021-01-07","15:41:42",""