# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-01-02T16:35:41+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 'MedChemComm') AND volume = 3 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
"7112563","16.266","0.004","11.114","0.003","9.8401","0.0016","90","","101.629","0.013","90","","1742.4","0.7","90","0.5","90","0.5","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 N3 O3 -","- C19 H17 N3 O3 -","- C76 H68 N12 O12 -","4","1","","Ongarora, Benson G.; Hu, Xiaoke; Li, Hairong; Fronczek, Frank R.; Vicente, M Graça H","Syntheses and properties of trimethylaminophenoxy-substituted Zn((II))-phthalocyanines.","MedChemComm","2012","3","2","179","194","10.1039/C1MD00232E","","","0.71073","MoKα","","0.074","0.047","","","0.108","0.121","","","","","","1.017","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7112564","10.139","0.002","8.597","0.002","20.157","0.005","90","","90","","90","","1757","0.7","90","0.5","90","0.5","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C19 H17 N3 O3 -","- C19 H17 N3 O3 -","- C76 H68 N12 O12 -","4","1","","Ongarora, Benson G.; Hu, Xiaoke; Li, Hairong; Fronczek, Frank R.; Vicente, M Graça H","Syntheses and properties of trimethylaminophenoxy-substituted Zn((II))-phthalocyanines.","MedChemComm","2012","3","2","179","194","10.1039/C1MD00232E","","","1.54178","CuKα","","0.034","0.032","","","0.083","0.084","","","","","","1.054","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112565","10.0348","0.0005","12.0728","0.0006","13.3158","0.001","110.46","0.005","102.622","0.004","101.132","0.004","1409.38","0.16","90","0.5","90","0.5","","","","","","","","4","P -1","-P 1","2","","","","- C30 H30 N4 O6 -","- C30 H30 N4 O6 -","- C60 H60 N8 O12 -","2","1","","Ongarora, Benson G.; Hu, Xiaoke; Li, Hairong; Fronczek, Frank R.; Vicente, M Graça H","Syntheses and properties of trimethylaminophenoxy-substituted Zn((II))-phthalocyanines.","MedChemComm","2012","3","2","179","194","10.1039/C1MD00232E","","","1.54178","CuKα","","0.044","0.037","","","0.096","0.102","","","","","","1.025","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112566","8.9371","0.0004","10.3208","0.0005","16.1899","0.0007","77.863","0.002","81.983","0.002","78.622","0.002","1423.75","0.11","90","0.5","90","0.5","","","","","","","","5","P -1","-P 1","2","","","","- C30.4 H18.8 Cl4.8 N4 O2 -","- C29 H16 Cl2 N4 O2 -","- C58 H32 Cl4 N8 O4 -","2","1","","Ongarora, Benson G.; Hu, Xiaoke; Li, Hairong; Fronczek, Frank R.; Vicente, M Graça H","Syntheses and properties of trimethylaminophenoxy-substituted Zn((II))-phthalocyanines.","MedChemComm","2012","3","2","179","194","10.1039/C1MD00232E","","","1.54178","CuKα","","0.0697","0.0656","","","0.1435","0.1451","","","","","","1.104","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7112567","9.608","0.001","14.966","0.001","17.648","0.001","112.645","0.001","98.126","0.001","90.686","0.002","2312.4","0.3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C49 H63 Cl N2 O6 Zn -","- C49 H63 Cl N2 O6 Zn -","- C98 H126 Cl2 N4 O12 Zn2 -","2","1","","Pucci, Daniela; Bellini, Tommaso; Crispini, Alessandra; D'Agnano, Igea; Liguori, Paola F.; Garcia-Orduña, Pilar; Pirillo, Sante; Valentini, Alessandra; Zanchetta, Giuliano","DNA binding and cytotoxicity of fluorescent curcumin-based Zn(ii) complexes","MedChemComm","2012","3","4","462","","10.1039/c2md00261b","","","0.7378","synchrotron","","0.099","0.0733","","","0.2035","0.2275","","","","","","1.079","","","","has coordinates,has disorder","180239","2020-10-21","18:00:00",""
"7112568","11.372","0.004","11.428","0.005","11.129","0.004","90","","90","","90","","1446.3","1","110","2","110","2","","","","","","","","5","P n a 21","P 2c -2n","33","none","","","- C13 H21 B F3 P -","- C13 H21 B F3 P -","- C52 H84 B4 F12 P4 -","4","1","","Li, Zibo; Chansaenpak, Kantapat; Liu, Shuanglong; Wade, Casey R.; Conti, Peter S.; Gabbaï, François P.","Harvesting 18F-fluoride ions in water via direct 18F‒19F isotopic exchange: radiofluorination of zwitterionic aryltrifluoroborates and in vivo stability studies","MedChemComm","2012","3","10","1305","","10.1039/c2md20105d","","","0.71073","MoKα","","0.0301","0.0285","","","0.0706","0.0715","","","","","","1.047","","","","has coordinates","198633","2020-10-21","18:00:00",""
"7112569","9.163","0.01","12.426","0.014","17.335","0.019","90","","100.483","0.018","90","","1941","4","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C21 H19 B F3 O2 P -","- C21 H19 B F3 O2 P -","- C84 H76 B4 F12 O8 P4 -","4","1","","Li, Zibo; Chansaenpak, Kantapat; Liu, Shuanglong; Wade, Casey R.; Conti, Peter S.; Gabbaï, François P.","Harvesting 18F-fluoride ions in water via direct 18F‒19F isotopic exchange: radiofluorination of zwitterionic aryltrifluoroborates and in vivo stability studies","MedChemComm","2012","3","10","1305","","10.1039/c2md20105d","","","0.71073","MoKα","","0.1446","0.0895","","","0.2502","0.2884","","","","","","1.024","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112570","11.7974","0.0015","13.942","0.0018","13.4238","0.0017","90","","101.254","0.002","90","","2165.5","0.5","294","2","294","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","2,2,8,9,13,13-Hexamethyl-2a,3,10c,12,13,14-hexahydro-2H-1,4,10- trioxa-dibenzo[c,g]phenanthrene-7,11-dione","","- C25 H28 O5 -","- C25 H28 O5 -","- C100 H112 O20 -","4","1","","Venkatesham, A.; Rao, R. Srinivasa; Nagaiah, K.; Yadav, J. S.; RoopaJones, G.; Basha, S. J.; Sridhar, B.; Addlagatta, A.","Synthesis of new chromeno-annulated cis-fused pyrano[3,4-c]pyran derivatives via domino Knoevenagel‒hetero-Diels‒Alder reactions and their biological evaluation towards antiproliferative activity","MedChemComm","2012","3","6","652","","10.1039/c2md20023f","","","0.71073","MoKα","","0.0524","0.0431","","","0.1197","0.1279","","","","","","1.035","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112571","15.4539","0.0011","7.4613","0.0005","16.2148","0.0011","90","","106.214","0.001","90","","1795.3","0.2","294","2","294","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,2,8,-Trimethyl-2a,3,10c,12,13,14-hexahydro-2H-1,4,10-trioxa-dibenzo[c.g] phenanthrene-7,11-dione","","- C22 H22 O5 -","- C22 H22 O5 -","- C88 H88 O20 -","4","1","","Venkatesham, A.; Rao, R. Srinivasa; Nagaiah, K.; Yadav, J. S.; RoopaJones, G.; Basha, S. J.; Sridhar, B.; Addlagatta, A.","Synthesis of new chromeno-annulated cis-fused pyrano[3,4-c]pyran derivatives via domino Knoevenagel‒hetero-Diels‒Alder reactions and their biological evaluation towards antiproliferative activity","MedChemComm","2012","3","6","652","","10.1039/c2md20023f","","","0.71073","MoKα","","0.0491","0.0462","","","0.1298","0.1329","","","","","","1.043","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112572","15.248","0.0013","12.5719","0.001","14.0243","0.0012","90","","115.645","0.003","90","","2423.6","0.4","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C28 H28 N2 O2 -","- C28 H27 N3 O2 -","- C112 H108 N12 O8 -","4","1","","Mahesh Kumar, P.; Siva Kumar, K.; Meda, Chandana L. T.; Rajeshwar Reddy, G.; Mohakhud, Pradeep K.; Mukkanti, K.; Rama Krishna, G.; Malla Reddy, C.; Rambabu, D.; Shiva Kumar, K.; Krishna Priya, K.; Chennubhotla, Keerthana Sarma; Banote, Rakesh Kumar; Kulkarni, Pushkar; Parsa, Kishore V. L.; Pal, Manojit","(Pd/C-mediated)coupling‒iodocyclization‒coupling strategy in discovery of novel PDE4 inhibitors: a new synthesis of pyrazolopyrimidines","MedChemComm","2012","3","6","667","","10.1039/c2md00273f","","","0.71073","MoKα","","0.1569","0.1304","","","0.3633","0.3845","","","","","","2.591","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112573","7.3912","0.0004","12.3586","0.0006","20.4375","0.001","90","","94.331","0.002","90","","1861.53","0.16","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H19 I N2 O2 -","- C21 H16 I N3 O2 -","- C84 H64 I4 N12 O8 -","4","1","","Mahesh Kumar, P.; Siva Kumar, K.; Meda, Chandana L. T.; Rajeshwar Reddy, G.; Mohakhud, Pradeep K.; Mukkanti, K.; Rama Krishna, G.; Malla Reddy, C.; Rambabu, D.; Shiva Kumar, K.; Krishna Priya, K.; Chennubhotla, Keerthana Sarma; Banote, Rakesh Kumar; Kulkarni, Pushkar; Parsa, Kishore V. L.; Pal, Manojit","(Pd/C-mediated)coupling‒iodocyclization‒coupling strategy in discovery of novel PDE4 inhibitors: a new synthesis of pyrazolopyrimidines","MedChemComm","2012","3","6","667","","10.1039/c2md00273f","","","0.71073","MoKα","","0.0301","0.0242","","","0.0906","0.1041","","","","","","0.834","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112574","9.1873","0.0003","10.2806","0.0002","11.8644","0.0003","94.876","0.001","103.767","0.002","102.245","0.001","1052.76","0.05","200","2","200","2","","","","","","","","4","P -1","-P 1","2","4-((2-(4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methylpiperazin- 1-yl)pyrimidin-5-y","4-((2-(4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methylpiperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile","","- C21 H23 N8 O2 -","- C21 H23 N8 O2 -","- C42 H46 N16 O4 -","2","1","","Goldberg, Kristin; Groombridge, Sam; Hudson, Julian; Leach, Andrew G.; MacFaul, Philip A.; Pickup, Adrian; Poultney, Ruth; Scott, James S.; Svensson, Per H.; Sweeney, Joseph","Oxadiazole isomers: all bioisosteres are not created equal","MedChemComm","2012","3","5","600","","10.1039/c2md20054f","","","0.71073","MoKα","","0.0999","0.0892","","","0.1812","0.1846","","","","","","1.215","","","","has coordinates,has disorder","180239","2020-10-21","18:00:00",""
"7112575","6.8535","0.0017","11.759","0.003","24.167","0.008","90","","90","","90","","1947.6","0.9","200","2","200","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","4-((2-(4-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2- methylpiperazin-1-yl) pyrimidin-5-yloxy)methyl)nicotinonitrile","4-((2-(4-(5-(difluoromethyl)-1,2,4- oxadiazol-3-yl)-2-methylpiperazin-1-yl) pyrimidin-5-yloxy)methyl)nicotinonitrile","","- C19 H18 F2 N8 O2 -","- C19 H18 F2 N8 O2 -","- C76 H72 F8 N32 O8 -","4","1","","Goldberg, Kristin; Groombridge, Sam; Hudson, Julian; Leach, Andrew G.; MacFaul, Philip A.; Pickup, Adrian; Poultney, Ruth; Scott, James S.; Svensson, Per H.; Sweeney, Joseph","Oxadiazole isomers: all bioisosteres are not created equal","MedChemComm","2012","3","5","600","","10.1039/c2md20054f","","","0.71073","MoKα","","0.0411","0.0317","","","0.0848","0.0999","","","","","","1.113","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112576","18.4455","0.0005","5.8641","0.0002","20.5004","0.0006","90","","114.067","0.001","90","","2024.69","0.11","150","2","150","2","","","","","","","synthetised","5","P 1 21/c 1","-P 2ybc","14","5-((1-(4-methoxybenzyl)piperidin-4-yl)methyloxy)pyrrolo (1,2- a)thieno(3,2-e)pyrazine","5-[(1-(4-methoxybenzyl)piperidin-4-yl)methyloxy]pyrrolo [1,2-a]thieno[3,2-e]pyrazine","","- C23 H25 N3 O2 S -","- C23 H25 N3 O2 S -","- C92 H100 N12 O8 S4 -","4","1","","Lecoutey, Cédric; Rochais, Christophe; Genest, David; Butt-Gueulle, Sabrina; Ballandonne, Céline; Corvaisier, Sophie; Dulin, Fabienne; Lepailleur, Alban; Sopkova-de Oliveira Santos, Jana; Dallemagne, Patrick","Synthesis of dual AChE/5-HT4 receptor multi-target directed ligands","MedChemComm","2012","3","5","627","","10.1039/c2md20063e","","","0.71073","MoKα","","0.0636","0.0404","","","0.0947","0.1074","","","","","","1.018","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112577","11.115","0.003","5.008","0.003","14.112","0.005","90","","92.28","0.01","90","","784.9","0.6","293","2","293","2","","","","","","","","6","P 1 c 1","P -2yc","7","","","","- C16 H9 Cl F3 N3 O2 -","- C16 H9 Cl F3 N3 O2 -","- C32 H18 Cl2 F6 N6 O4 -","2","1","","Masciocchi, Daniela; Villa, Stefania; Meneghetti, Fiorella; Pedretti, Alessandro; Barlocco, Daniela; Legnani, Laura; Toma, Lucio; Kwon, Byoung-Mog; Nakano, Shintaro; Asai, Akira; Gelain, Arianna","Biological and computational evaluation of an oxadiazole derivative (MD77) as a new lead for direct STAT3 inhibitors","MedChemComm","2012","3","5","592","","10.1039/c2md20018j","","","0.71073","MoKα","","0.2155","0.0439","","","","0.0571","","","","","","0.846","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112578","9.8549","0.001","15.641","0.002","16.5024","0.001","90","","100.507","0.006","90","","2501","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C29 H32 Cr O5 -","- C29 H32 Cr O5 -","- C116 H128 Cr4 O20 -","4","1","","Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther","Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study","MedChemComm","2012","3","11","1377","","10.1039/c2md20221b","","","0.71073","MoKα","","0.097","0.0497","","","0.1018","0.1167","","","","","","0.984","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112579","7.9722","0.0004","12.8619","0.0007","13.5661","0.0005","68.848","0.003","81.683","0.003","81.459","0.002","1276.66","0.11","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H31 Cr F O5 -","- C29 H31 Cr F O5 -","- C58 H62 Cr2 F2 O10 -","2","1","","Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther","Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study","MedChemComm","2012","3","11","1377","","10.1039/c2md20221b","","","0.71073","MoKα","","0.051","0.0354","","","0.0853","0.0903","","","","","","1.059","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112580","8.9498","0.0005","11.2208","0.0009","13.8926","0.0011","90.023","0.003","106.008","0.004","104.171","0.005","1296.78","0.17","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H34 Cr O5 -","- C30 H34 Cr O5 -","- C60 H68 Cr2 O10 -","2","1","","Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther","Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study","MedChemComm","2012","3","11","1377","","10.1039/c2md20221b","","","0.71073","MoKα","","0.0735","0.0415","","","0.0976","0.1162","","","","","","0.979","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112581","32.4358","0.0019","34.6","0.002","9.8268","0.0005","90","","90","","90","","11028.4","1.1","100","2","100","2","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C30 H31 Cr F3 O5 -","- C30 H31 Cr F3 O5 -","- C480 H496 Cr16 F48 O80 -","16","1","","Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther","Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study","MedChemComm","2012","3","11","1377","","10.1039/c2md20221b","","","0.71073","MoKα","","0.0545","0.0385","","","0.0781","0.0836","","","","","","1.039","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112582","9.2497","0.0007","10.8904","0.0009","11.0733","0.0009","84.708","0.006","73.497","0.006","69.745","0.006","1003.34","0.15","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C19 H11 Br Cl2 N2 O4 S -","- C19 H11 Br Cl2 N2 O4 S -","- C38 H22 Br2 Cl4 N4 O8 S2 -","2","1","","Ali, Sher; Saeed, Aamer; Abbas, Naeem; Shahid, Mohammad; Bolte, Michael; Iqbal, Jamshed","Design, synthesis and molecular modelling of novel methyl[4-oxo-2-(aroylimino)-3-(substituted phenyl)thiazolidin-5-ylidene]acetates as potent and selective aldose reductase inhibitors","MedChemComm","2012","3","11","1428","","10.1039/c2md20228j","","","0.71073","MoKα","","0.0799","0.0676","","","0.1817","0.1928","","","","","","1.037","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112583","5.6345","0.0003","6.2244","0.0003","16.3779","0.0009","90","","92.902","0.004","90","","573.66","0.05","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 O2 S2 -","- C12 H10 O2 S2 -","- C24 H20 O4 S4 -","2","0.5","","Luo, Yi; Li, Xiaoling; Chen, Tianfeng; Wang, Yi; Zheng, Wenjie","Synthesis of a novel thiophene derivative that induces cancer cell apoptosis through modulation of AKT and MAPK pathways","MedChemComm","2012","3","9","1143","","10.1039/c2md20041d","","","0.71073","MoKα","","0.0752","0.0609","","","0.1745","0.19","","","","","","1.092","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112584","51.309","0.006","7.2426","0.001","10.7246","0.0012","90","","94.098","0.006","90","","3975.2","0.8","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C21 H27 Fe N3 O2 -","- C21 H27 Fe N3 O2 -","- C168 H216 Fe8 N24 O16 -","8","1","","Spencer, John; Amin, Jahangir; Boddiboyena, Ramesh; Packham, Graham; Cavell, Breeze E.; Syed Alwi, Sharifah S.; Paranal, Ronald M.; Heightman, Tom D.; Wang, Minghua; Marsden, Brian; Coxhead, Peter; Guille, Matthew; Tizzard, Graham J.; Coles, Simon J.; Bradner., James E.","Click JAHAs: conformationally restricted ferrocene-based histone deacetylase inhibitors","MedChemComm","2012","3","1","61","","10.1039/c1md00203a","","","0.71073","MoKα","","0.1332","0.0816","","","0.1966","0.2289","","","","","","1.046","","","","has coordinates","180239","2020-10-21","18:00:00",""