# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T21:08:31+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 'MedChemComm') AND volume = 5 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
"7112106","5.975","0.0002","11.69","0.0003","23.785","0.0005","90","","90","","90","","1661.33","0.08","200","","","","","","","","","","Laboratory at AlderleyPark Ba 001 isomer 2, crystallised from diethyl ether by evaporation","5","P 21 21 21","P 2ac 2ab","19","AZ12576722, AZ SBBG: 2006-10-306","(4R)-4-(4-bromophenyl)-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one","","- C18 H18 Br N O2 -","- C18 H18 Br N O2 -","- C72 H72 Br4 N4 O8 -","4","1","","McCoull, William; Augustin, Martin; Blake, Caroline; Ertan, Anne; Kilgour, Elaine; Krapp, Stephan; Moore, Jane E.; Newcombe, Nicholas J.; Packer, Martin J.; Rees, Amanda; Revill, John; Scott, James S.; Selmi, Nidhal; Gerhardt, Stefan; Ogg, Derek J.; Steinbacher, Stefan; Whittamore, Paul R. O.","Identification and optimisation of 3,3-dimethyl-azetidin-2-ones as potent and selective inhibitors of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1)","MedChemComm","2014","5","1","57","","10.1039/c3md00234a","","","0.71073","MoKα","","0.0549","0.037","","","0.0883","0.0941","","","","","","1.054","","","","has coordinates","180235","2020-10-21","18:00:00",""
"7113096","8.7795","0.0005","11.4369","0.0008","12.4788","0.0008","102.414","0.006","100.722","0.005","102.556","0.005","1158.28","0.14","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C26 H19 F4 N O3 S -","- C26 H19 F4 N O3 S -","- C52 H38 F8 N2 O6 S2 -","2","1","","Thakur, Anuj; Manohar, Sunny; Vélez Gerena, Christian E.; Zayas, Beatriz; Kumar, Vineet; Malhotra, Sanjay V.; Rawat, Diwan S.","Novel 3,5-bis(arylidiene)-4-piperidone based monocarbonyl analogs of curcumin: anticancer activity evaluation and mode of action study","MedChemComm","2014","5","5","576","","10.1039/c3md00399j","","","0.71073","MoKα","","0.0999","0.0611","","","0.1028","0.1156","","","","","","1.044","","","","has coordinates","180244","2020-10-21","18:00:00",""
"7113097","16.2535","0.0011","7.7798","0.0004","22.0549","0.0014","90","","107.949","0.008","90","","2653.1","0.3","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C26 H27 Cl2 N4 O4 Ru -","- C26 H27 Cl2 N4 O4 Ru -","- C104 H108 Cl8 N16 O16 Ru4 -","4","1","","Fan, Cundong; Wu, Qiong; Chen, Tianfeng; Zhang, Yibo; Zheng, Wenjie; Wang, Qi; Mei, Wenjie","Arene ruthenium(ii) complexes induce S-phase arrest in MG-63 cells through stabilization of c-Myc G-quadruplex DNA","MedChemComm","2014","5","5","597","","10.1039/c3md00367a","","","0.71073","MoKα","","0.0768","0.0592","","","0.1503","0.165","","","","","","1.098","","","","has coordinates","180244","2020-10-21","18:00:00",""
"7113299","9.0724","0.0002","11.4713","0.0003","13.9904","0.0003","90","","100.651","0.0013","90","","1430.93","0.06","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H23 N5 O -","- C13 H23 N5 O -","- C52 H92 N20 O4 -","4","1","","Boltjes, André; Liao, George P.; Zhao, Ting; Herdtweck, Eberhardt; Dömling, Alexander","Ugi 4-CR Synthesis of γ- and δ-Lactams providing new access to diverse enzyme interactions, a PDB analysis.","MedChemComm","2014","5","7","949","952","10.1039/C4MD00162A","","","0.71073","MoKα","","0.032","0.0302","","","0.0748","0.0764","","","","","","1.033","","","","has coordinates","180246","2020-10-21","18:00:00",""
"7113300","6.5462","0.0002","9.257","0.0002","10.5529","0.0003","65.9412","0.001","81.5752","0.0011","89.9391","0.0011","576.41","0.03","100","1","100","1","","","","","","","","4","P -1","-P 1","2","","","","- C11 H17 N5 O -","- C11 H17 N5 O -","- C22 H34 N10 O2 -","2","1","","Boltjes, André; Liao, George P.; Zhao, Ting; Herdtweck, Eberhardt; Dömling, Alexander","Ugi 4-CR Synthesis of γ- and δ-Lactams providing new access to diverse enzyme interactions, a PDB analysis.","MedChemComm","2014","5","7","949","952","10.1039/C4MD00162A","","","0.71073","MoKα","","0.0312","0.0303","","","0.0765","0.0774","","","","","","1.05","","","","has coordinates","180247","2020-10-21","18:00:00",""
"7113301","26.6036","0.0006","6.3028","0.0001","15.4666","0.0003","90","","109.781","0.0009","90","","2440.37","0.08","123","1","123","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C10 H18 N5 O1.5 -","- C10 H18 N5 O1.5 -","- C80 H144 N40 O12 -","8","1","","Boltjes, André; Liao, George P.; Zhao, Ting; Herdtweck, Eberhardt; Dömling, Alexander","Ugi 4-CR Synthesis of γ- and δ-Lactams providing new access to diverse enzyme interactions, a PDB analysis.","MedChemComm","2014","5","7","949","952","10.1039/C4MD00162A","","","0.71073","MoKα","","0.0385","0.0348","","","0.0887","0.0911","","","","","","1.049","","","","has coordinates","212870","2020-10-21","18:00:00",""
"7113302","9.9162","0.0003","11.9389","0.0003","21.5252","0.0007","90","","90","","90","","2548.34","0.13","123","1","123","1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C12 H19 N5 O -","- C12 H19 N5 O -","- C96 H152 N40 O8 -","8","1","","Boltjes, André; Liao, George P.; Zhao, Ting; Herdtweck, Eberhardt; Dömling, Alexander","Ugi 4-CR Synthesis of γ- and δ-Lactams providing new access to diverse enzyme interactions, a PDB analysis.","MedChemComm","2014","5","7","949","952","10.1039/C4MD00162A","","","0.71073","MoKα","","0.0407","0.0359","","","0.0959","0.0994","","","","","","1.082","","","","has coordinates","180247","2020-10-21","18:00:00",""
"7113303","7.3534","0.0003","25.5994","0.0008","9.1479","0.0003","90","","95.024","0.002","90","","1715.41","0.1","298","2","298","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H17 Cl N2 O2 -","- C19 H17 Cl N2 O2 -","- C76 H68 Cl4 N8 O8 -","4","2","","Humphrey, John M.; Yang, Eddie; Ende, Christopher W. am; Arnold, Eric P.; Head, Jenna L.; Jenkinson, Stephen; Lebel, Lorraine A.; Liras, Spiros; Pandit, Jayvardhan; Samas, Brian; Vajdos, Felix; Simons, Samuel P.; Evdokimov, Artem; Mansour, Mahmoud; Menniti, Frank S.","Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1","MedChemComm","2014","5","9","1290","","10.1039/C4MD00113C","","","1.54178","CuKα","","0.0617","0.0502","","","0.1445","0.1637","","","","","","1.122","","","","has coordinates","180247","2020-10-21","18:00:00",""
"7115261","6.0562","0.0005","8.3474","0.0007","14.3363","0.0012","80.2127","0.0011","88.9452","0.0011","84.4944","0.0011","710.91","0.1","193","2","193","2","","","","","","","","5","P 1","P 1","1","","","","- C11 H12 N4 O7 S -","- C11 H12 N4 O7 S -","- C22 H24 N8 O14 S2 -","2","2","","Li, Jing; Lowary, Todd L.","Sulfonium ions as inhibitors of the mycobacterial galactofuranosyltransferase GlfT2","MedChemComm","2014","5","8","1130","","10.1039/C4MD00067F","","","0.71073","MoKα","","0.0338","0.0322","","","0.0839","0.0853","","","","","","1.041","","","","has coordinates","180266","2020-10-21","18:00:00",""