# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-09-28T19:23:47+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 = 10 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
"7122891","7.7342","0.0005","11.9996","0.0008","14.6465","0.001","97.469","0.002","92.265","0.002","91.035","0.002","1346.35","0.16","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H25 F N4 O5 -","- C32 H25 F N4 O5 -","- C64 H50 F2 N8 O10 -","2","1","","Shyamsivappan, Selvaraj; Vivek, Raju; Saravanan, Arjunan; Arasakumar, Thangaraj; Subashini, Gopalan; Suresh, Thangaraj; Shankar, Ramasamy; Mohan, Palathurai Subramaniam","Synthesis and X-ray study of dispiro 8-nitroquinolone analogues and their cytotoxic properties against human cervical cancer HeLa cells.","MedChemComm","2019","10","3","439","449","10.1039/c8md00482j","","","0.71073","MoKα","","0.0602","0.0483","","","0.1267","0.135","","","","","","1.045","","","","has coordinates","224649","2020-10-21","18:00:00",""
"7123016","13.6252","0.0016","10.5144","0.0012","12.6246","0.0013","90","","96.075","0.002","90","","1798.5","0.3","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H23 F N4 O2 -","- C18 H23 F N4 O2 -","- C72 H92 F4 N16 O8 -","4","1","","Attram, Henrietta D.; Wittlin, Sergio; Chibale, Kelly","Incorporation of an intramolecular hydrogen bonding motif in the side chain of antimalarial benzimidazoles.","MedChemComm","2019","10","3","450","455","10.1039/c8md00608c","","","0.71073","MoKα","","0.0673","0.0432","","","0.1001","0.1137","","","","","","1.017","","","","has coordinates","224648","2020-10-21","18:00:00",""
"7123070","9.8155","0.0005","11.1719","0.0005","11.1821","0.0005","91.5571","0.0016","95.2218","0.0016","101.216","0.0017","1196.53","0.1","180","2","180","2","","","","","","","","4","P -1","-P 1","2","","","","- C24 H35 N3 O5 -","- C24 H35 N3 O5 -","- C48 H70 N6 O10 -","2","1","","Picott, Katherine J.; Deichert, Julie A.; deKemp, Ella M; Schatte, Gabriele; Sauriol, Françoise; Ross, Avena C.","Isolation and characterization of tambjamine MYP1, a macrocyclic tambjamine analogue from marine bacterium <i>Pseudoalteromonas citrea</i>.","MedChemComm","2019","10","3","478","483","10.1039/c9md00061e","","","0.71073","MoKα","","0.0954","0.0641","","","0.1568","0.1795","","","","","","1.018","","","","has coordinates","224647","2020-10-21","18:00:00",""
"7123148","7.87143","0.00014","10.70505","0.00019","17.4437","0.0003","90","","104.401","0.001","90","","1423.69","0.04","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H15 B F4 N2 -","- C14 H15 B F4 N2 -","- C56 H60 B4 F16 N8 -","4","1","","Taniguchi, Atsuhiko; Sawazaki, Taka; Shimizu, Yusuke; Sohma, Youhei; Kanai, Motomu","Photophysical properties and application in live cell imaging of B,B-fluoro-perfluoroalkyl BODIPYs.","MedChemComm","2019","10","7","1121","1125","10.1039/c9md00011a","","","1.54187","CuKα","","0.054","0.0498","","","0.1218","0.1253","","","","","","0.992","","","","has coordinates","224646","2020-10-21","18:00:00",""
"7123178","10.0539","0.0009","10.6527","0.001","14.9435","0.0014","90","","90","","90","","1600.5","0.3","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","NDS-301","1-(3-fluorobenzyl)-2-isopropyl-1H-benzo[d]imidazole-5-carboxylic acid","","- C18 H17 F N2 O2 -","- C18 H17 F N2 O2 -","- C72 H68 F4 N8 O8 -","4","1","","Sitwala, Nikum D.; Vyas, Vivek K.; Gedia, Piyush; Patel, Kinjal; Bouzeyen, Rania; Kidwai, Saqib; Singh, Ramandeep; Ghate, Manjunath D.","3D QSAR-based design and liquid phase combinatorial synthesis of 1,2-disubstituted benzimidazole-5-carboxylic acid and 3-substituted-5<i>H</i>-benzimidazo[1,2-<i>d</i>][1,4]benzodiazepin-6(7<i>H</i>)-one derivatives as anti-mycobacterial agents.","MedChemComm","2019","10","5","817","827","10.1039/c9md00006b","","","0.71075","MoKα","","","0.0453","","","","0.1269","","","","","","1.06","","","","has coordinates","224644","2020-10-21","18:00:00",""
"7123230","28.073","0.005","21.531","0.004","28.536","0.005","90","","104.17","0.03","90","","16723","6","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","mtm-saphe-Mg2+","","- C250.29 H340.86 Mg2 N4 O141.24 -","- C250.28 H340.822 Mg2 N4 O141.24 -","- C500.56 H681.644 Mg4 N8 O282.48 -","2","1","","Hou, Caixia; Rohr, Jürgen; Parkin, Sean; Tsodikov, Oleg V.","How mithramycin stereochemistry dictates its structure and DNA binding function.","MedChemComm","2019","10","5","735","741","10.1039/c9md00100j","","","0.97872","synchrotron","","0.1026","0.0795","","","0.2076","0.2318","","","","","","1.108","","","","has coordinates","224645","2020-10-21","18:00:00",""
"7123231","18.7382","0.0005","28.3032","0.0008","31.3664","0.0007","90","","90","","90","","16635.2","0.7","90","0.2","90","0.2","","","","","","","","5","I 2 2 2","I 2 2","23","","mtm-B-Zn2+","","- C416 H544 B8 O257 Zn4 -","- C416 H544 B8 O257 Zn4 -","- C416 H544 B8 O257 Zn4 -","1","0.125","","Hou, Caixia; Rohr, Jürgen; Parkin, Sean; Tsodikov, Oleg V.","How mithramycin stereochemistry dictates its structure and DNA binding function.","MedChemComm","2019","10","5","735","741","10.1039/c9md00100j","","","1.54178","CuKα","","0.0693","0.0508","","","0.1413","0.159","","","","","","1.052","","","","has coordinates,has disorder","224645","2020-10-21","18:00:00",""
"7123460","9.16689","0.00015","20.2059","0.0004","21.1011","0.0004","90","","90","","90","","3908.46","0.12","100","0.6","100","0.6","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C16 H31 Cl2 Ir N2 O -","- C16 H31 Cl2 Ir N2 O -","- C128 H248 Cl16 Ir8 N16 O8 -","8","2","","DuChane, Christine M.; Karpin, George W.; Ehrich, Marion; Falkinham, 3rd, Joseph O; Merola, Joseph S.","Iridium piano stool complexes with activity against <i>S. aureus</i> and MRSA: it is past time to truly think outside of the box.","MedChemComm","2019","10","8","1391","1398","10.1039/c9md00140a","","x-ray","0.71073","MoKα","","0.0356","0.0311","","","0.0626","0.0646","","","","","","1.087","","","","has coordinates","224641","2020-10-21","18:00:00",""
"7123461","25.3023","0.0002","14.75173","0.00012","20.32938","0.00018","90","","93.863","0.0008","90","","7570.76","0.11","99.9","","99.9","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C32.5 H59 Cl5 Ir2 N4 -","- C32.5 H59 Cl5 Ir2 N4 -","- C260 H472 Cl40 Ir16 N32 -","8","2","","DuChane, Christine M.; Karpin, George W.; Ehrich, Marion; Falkinham, 3rd, Joseph O; Merola, Joseph S.","Iridium piano stool complexes with activity against <i>S. aureus</i> and MRSA: it is past time to truly think outside of the box.","MedChemComm","2019","10","8","1391","1398","10.1039/c9md00140a","","","0.71073","MoKα","","0.0581","0.0338","","","0.0586","0.0669","","","","","","1.082","","","","has coordinates","224641","2020-10-21","18:00:00",""
"7123556","8.9148","0.0005","9.6905","0.0008","18.8528","0.0013","90","","90","","90","","1628.7","0.2","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H25 B O4 -","- C14 H25 B O4 -","- C56 H100 B4 O16 -","4","1","","Bardell-Cox, Oliver A; White, Andrew J. P.; Aragón, Luis; Fuchter, Matthew J.","Synthetic studies on the reverse antibiotic natural products, the nybomycins.","MedChemComm","2019","10","8","1438","1444","10.1039/c9md00207c","","","0.71073","MoKα","","0.0646","0.0496","","","0.1048","0.1161","","","","","","1.063","","","","has coordinates,has disorder","224642","2020-10-21","18:00:00",""
"7123599","13.8321","0.0007","8.4887","0.0003","30.2097","0.0013","90","","90","","90","","3547.1","0.3","150","2","150","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C21 H22 O5 -","- C21 H22 O5 -","- C168 H176 O40 -","8","1","","Maguire, Casey J.; Carlson, Graham J.; Ford, Jacob W.; Strecker, Tracy E.; Hamel, Ernest; Trawick, Mary Lynn; Pinney, Kevin G.","Synthesis and biological evaluation of structurally diverse α-conformationally restricted chalcones and related analogues.","MedChemComm","2019","10","8","1445","1456","10.1039/c9md00127a","","","0.71073","MoKα","","0.0572","0.04","","","0.0906","0.099","","","","","","1.031","","","","has coordinates","224643","2020-10-21","18:00:00",""
"7123600","13.7677","0.0008","10.5053","0.0009","25.8983","0.0016","90","","90","","90","","3745.8","0.5","150","2","150","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C21 H23 Br O4 -","- C21 H23 Br O4 -","- C168 H184 Br8 O32 -","8","1","","Maguire, Casey J.; Carlson, Graham J.; Ford, Jacob W.; Strecker, Tracy E.; Hamel, Ernest; Trawick, Mary Lynn; Pinney, Kevin G.","Synthesis and biological evaluation of structurally diverse α-conformationally restricted chalcones and related analogues.","MedChemComm","2019","10","8","1445","1456","10.1039/c9md00127a","","","0.71073","MoKα","","0.0498","0.0366","","","0.0796","0.0843","","","","","","1.076","","","","has coordinates","224643","2020-10-21","18:00:00",""
"7123601","7.08","0.0002","8.7733","0.0003","28.3213","0.0008","90","","90","","90","","1759.18","0.09","150","2","150","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C21 H24 O4 -","- C21 H24 O4 -","- C84 H96 O16 -","4","1","","Maguire, Casey J.; Carlson, Graham J.; Ford, Jacob W.; Strecker, Tracy E.; Hamel, Ernest; Trawick, Mary Lynn; Pinney, Kevin G.","Synthesis and biological evaluation of structurally diverse α-conformationally restricted chalcones and related analogues.","MedChemComm","2019","10","8","1445","1456","10.1039/c9md00127a","","","0.71073","MoKα","","0.0462","0.0388","","","0.0832","0.0863","","","","","","1.052","","","","has coordinates","224643","2020-10-21","18:00:00",""
"7123638","6.205","0.0002","8.318","0.0002","38.4608","0.0011","90","","92.7485","0.0015","90","","1982.8","0.1","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C19 H22 Cl N O4 S2 -","- C19 H22 Cl N O4 S2 -","- C76 H88 Cl4 N4 O16 S8 -","4","1","","Vairoletti, Franco; Medeiros, Andrea; Fontán, Pablo; Meléndrez, Jennifer; Tabárez, Carlos; Salinas, Gustavo; Franco, Jaime; Comini, Marcelo A.; Saldaña, Jenny; Jancik, Vojtech; Mahler, Graciela; Saiz, Cecilia","Synthesis of bicyclic 1,4-thiazepines as novel anti-<i>Trypanosoma brucei brucei</i> agents.","MedChemComm","2019","10","8","1481","1487","10.1039/c9md00064j","","","1.54178","CuKα","","0.0706","0.0678","","","0.1762","0.1783","","","","","","1.043","","","","has coordinates","224640","2020-10-21","18:00:00",""
"7124054","6.1589","0.0002","10.7744","0.0003","13.0636","0.0004","104.09","0.001","93.658","0.001","95.647","0.001","833.25","0.04","150","","150","","","","","","","","","4","P 1","P 1","1","","JK-494","","- C19 H23 N3 O -","- C19 H23 N3 O -","- C38 H46 N6 O2 -","2","2","","Küppers, Jim; Benkel, Tobias; Annala, Suvi; Schnakenburg, Gregor; Kostenis, Evi; Gütschow, Michael","BIM-46174 fragments as potential ligands of G proteins","MedChemComm","2019","10","10","1838","","10.1039/C9MD00269C","","x-ray","1.54178","CuKα","","0.0399","0.0367","","","0.0915","0.0936","","","","","","1.063","","","","has coordinates","224639","2020-10-21","18:00:00",""