# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-06-28T22:08:19+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 = 4 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
"7112497","12.104","0.005","16.437","0.005","27.634","0.005","90","0.005","90","0.005","90","0.005","5498","3","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C24 H34 Cu2 N2 O10 -","- C24 H34 Cu2 N2 O10 -","- C192 H272 Cu16 N16 O80 -","8","2","","Arjmand, Farukh; Muddassir, Mohd; Zaidi, Yusra; Ray, Debashis","Design, synthesis and crystal structure determination of dinuclear copper-based potential chemotherapeutic drug entities; in vitro DNA binding, cleavage studies and an evaluation of genotoxicity by micronucleus test and comet assay","MedChemComm","2013","4","2","394","","10.1039/c2md20141k","","","0.71069","MoKα","","0.0975","0.0628","","","0.1443","0.1886","","","","","","1.069","","","","has coordinates","180238","2020-10-21","18:00:00",""
"7112498","5.4814","0.0002","15.0113","0.0006","18.9143","0.0007","90","","90.881","0.002","90","","1556.14","0.1","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H21 Cl N2 O3 -","- C15 H21 Cl N2 O3 -","- C60 H84 Cl4 N8 O12 -","4","1","","Cojocaru, O. Andreea; Bica, Katharina; Gurau, Gabriela; Narita, Asako; McCrary, Parker D.; Shamshina, Julia L.; Barber, Patrick S.; Rogers, Robin D.","Prodrug ionic liquids: functionalizing neutral active pharmaceutical ingredients to take advantage of the ionic liquid form","MedChemComm","2013","4","3","559","","10.1039/c3md20359j","","","0.71073","MoKα","","0.0417","0.0306","","","0.0695","0.0749","","","","","","1.018","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112499","9.5949","0.0007","14.3513","0.001","17.5913","0.0013","90","","102.694","0.001","90","","2363.1","0.3","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C22 H37 Cl N O3 P -","- C22 H37 Cl N O3 P -","- C88 H148 Cl4 N4 O12 P4 -","4","1","","Cojocaru, O. Andreea; Bica, Katharina; Gurau, Gabriela; Narita, Asako; McCrary, Parker D.; Shamshina, Julia L.; Barber, Patrick S.; Rogers, Robin D.","Prodrug ionic liquids: functionalizing neutral active pharmaceutical ingredients to take advantage of the ionic liquid form","MedChemComm","2013","4","3","559","","10.1039/c3md20359j","","","0.71073","MoKα","","0.0602","0.0462","","","0.1105","0.1192","","","","","","1.03","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112500","9.795","0.0002","14.728","0.0003","10.036","0.0002","90","","107.768","0.001","90","","1378.74","0.05","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H14 N4 S -","- C15 H14 N4 S -","- C60 H56 N16 S4 -","4","1","","Ciupa, Alexander; De Bank, Paul A.; Mahon, Mary F.; Wood, Pauline J.; Caggiano, Lorenzo","Synthesis and antiproliferative activity of some 3-(pyrid-2-yl)-pyrazolines","MedChemComm","2013","4","6","956","","10.1039/c3md00077j","","","0.71073","MoKα","","0.0608","0.0392","","","0.0883","0.0979","","","","","","1.026","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112501","6.977","0.0001","22.095","0.0002","26.601","0.0003","90","","90","","90","","4100.73","0.08","150","2","150","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C24 H23 N3 O4 -","- C24 H23 N3 O4 -","- C192 H184 N24 O32 -","8","1","","Ciupa, Alexander; De Bank, Paul A.; Mahon, Mary F.; Wood, Pauline J.; Caggiano, Lorenzo","Synthesis and antiproliferative activity of some 3-(pyrid-2-yl)-pyrazolines","MedChemComm","2013","4","6","956","","10.1039/c3md00077j","","","0.71073","MoKα","","0.0649","0.0422","","","0.0882","0.0991","","","","","","1.051","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112502","9.77","0.0002","9.7877","0.0003","12.2436","0.0005","88.65","0.003","87.135","0.003","75.316","0.002","1131.08","0.06","150","","150","","","","","","","","","6","P -1","-P 1","2","","","","- C26 H27 Au N2 O S -","- C26 H27 Au N2 O S -","- C52 H54 Au2 N4 O2 S2 -","2","1","","Rubbiani, Riccardo; Schuh, Esther; Meyer, Andreas; Lemke, Jessika; Wimberg, Jan; Metzler-Nolte, Nils; Meyer, Franc; Mohr, Fabian; Ott, Ingo","TrxR inhibition and antiproliferative activities of structurally diverse gold N-heterocyclic carbene complexes","MedChemComm","2013","4","6","942","","10.1039/c3md00076a","","","0.7107","MoKα","","0.0365","0.0315","","","0.0631","0.0652","","","","","","1.107","","","","has coordinates","180239","2020-10-21","18:00:00",""
"7112503","7.2598","0.0002","10.0853","0.0003","12.2011","0.0003","101.01","0.001","93.643","0.002","100.482","0.001","857.77","0.04","296","2","296","2","","","","","","","synthetised","5","P -1","-P 1","2","","6,7-dimethoxy-1-methyl-1,4-dihydroindeno[1,2-<i>c</i>]pyrazol-4-amine dihydrochloride","","- C13 H21 Cl2 N3 O4 -","- C13 H21 Cl2 N3 O4 -","- C26 H42 Cl4 N6 O8 -","2","1","","Genest, David; Rochais, Christophe; Lecoutey, Cédric; Oliveira Santos, Jana Sopkova-de; Ballandonne, Céline; Butt-Gueulle, Sabrina; Legay, Remi; Since, Marc; Dallemagne, Patrick","Design, synthesis and biological evaluation of novel indano- and thiaindano-pyrazoles with potential interest for Alzheimer's disease","MedChemComm","2013","4","6","925","","10.1039/c3md00041a","","","0.71073","MoKα","","0.0647","0.0422","","","0.1214","0.1372","","","","","","1.016","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112504","6.7601","0.0002","8.9249","0.0003","22.5441","0.0005","90","","97.265","0.002","90","","1349.24","0.07","296","2","296","2","","","","","","","synthetised","6","P 1 21/c 1","-P 2ybc","14","","<i>N</i>-{(5E)-5-[(dimethylamino)methylene]-6-oxo-5,6-dihydro-4<i>H</i>-cyclopenta[<i>b</i>]thien-4-yl}-2.2,2-trifluoroacetamide","","- C12 H11 F3 N2 O2 S -","- C12 H11 F3 N2 O2 S -","- C48 H44 F12 N8 O8 S4 -","4","1","","Genest, David; Rochais, Christophe; Lecoutey, Cédric; Oliveira Santos, Jana Sopkova-de; Ballandonne, Céline; Butt-Gueulle, Sabrina; Legay, Remi; Since, Marc; Dallemagne, Patrick","Design, synthesis and biological evaluation of novel indano- and thiaindano-pyrazoles with potential interest for Alzheimer's disease","MedChemComm","2013","4","6","925","","10.1039/c3md00041a","","","0.71073","MoKα","","0.0743","0.0465","","","0.1115","0.1259","","","","","","1.052","","","","has coordinates,has disorder","301857","2025-08-21","22:47:15",""
"7112505","23.812","0.007","6.666","0.0007","18.297","0.004","90","","123.79","0.03","90","","2413.7","1.2","295","2","295","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C22 H34 N O6 Si -","- C22 H34 N O6 Si -","- C88 H136 N4 O24 Si4 -","4","1","","Wang, Jen-Tsung; Lin, Ting-Chien; Chen, Ying-Hsuan; Lin, Chun-Hung; Fang, Jim-Min","Polyhydroxylated pyrrolidine and 2-oxapyrrolizidine as glycosidase inhibitors","MedChemComm","2013","4","5","783","","10.1039/c3md00033h","","","1.54178","CuKα","","0.0612","0.0575","","","0.1555","0.1659","","","","","","1.034","","","","has coordinates,has disorder","180239","2020-10-21","18:00:00",""
"7112506","7.929","0.004","12.53","0.004","12.977","0.008","90","","90","","90","","1289.3","1.1","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C14 H15 Cl N2 O -","- C14 H15 Cl N2 O -","- C56 H60 Cl4 N8 O4 -","4","1","","Masciocchi, Daniela; Gelain, Arianna; Porta, Federica; Meneghetti, Fiorella; Pedretti, Alessandro; Celentano, Giuseppe; Barlocco, Daniela; Legnani, Laura; Toma, Lucio; Kwon, Byoung-Mog; Asai, Akira; Villa, Stefania","Synthesis, structure–activity relationships and stereochemical investigations of new tricyclic pyridazinone derivatives as potential STAT3 inhibitors","MedChemComm","2013","4","8","1181","","10.1039/c3md00095h","","","0.71073","MoKα","","0.0948","0.041","","","0.088","0.1029","","","","","","0.949","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112507","16.0735","0.0005","7.0772","0.0002","18.7585","0.0006","90","","113.351","0.001","90","","1959.1","0.1","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C37 H43 Cl O17 -","- C37 H43 Cl O17 -","- C74 H86 Cl2 O34 -","2","1","","Mascitti, Vincent; Thuma, Benjamin A.; Smith, Aaron C.; Robinson, Ralph P.; Brandt, Thomas; Kalgutkar, Amit S.; Maurer, Tristan S.; Samas, Brian; Sharma, Raman","On the importance of synthetic organic chemistry in drug discovery: reflections on the discovery of antidiabetic agent ertugliflozin","MedChemComm","2013","4","1","101","","10.1039/c2md20163a","","","1.54178","CuKα","","0.0537","0.0418","","","0.1062","0.1152","","","","","","1.036","","","","has coordinates,has disorder","301857","2025-08-21","22:47:15",""
"7112508","12.3996","0.0003","8.7715","0.0002","18.6699","0.0004","90","","104.088","0.001","90","","1969.52","0.08","123","","123","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H24 N2 O6 -","- C20 H24 N2 O6 -","- C80 H96 N8 O24 -","4","1","","Schmid, Fabian; Jessen, Henning J.; Burch, Patrick; Gademann, Karl","Truncated militarinone fragments identified by total chemical synthesis induce neurite outgrowth","MedChemComm","2013","4","1","135","","10.1039/c2md20181j","","","0.71073","MoKα","","0.0841","0.043","","0.1019","0.0459","0.0438","","","","","","1.0758","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112509","7.2983","0.0002","9.2081","0.0003","12.3051","0.0005","107.988","0.002","96.327","0.002","107.403","0.001","731.59","0.05","123","","123","","","","","","","","","4","P -1","-P 1","2","","","","- C16 H17 N O5 -","- C16 H17 N O5 -","- C32 H34 N2 O10 -","2","1","","Schmid, Fabian; Jessen, Henning J.; Burch, Patrick; Gademann, Karl","Truncated militarinone fragments identified by total chemical synthesis induce neurite outgrowth","MedChemComm","2013","4","1","135","","10.1039/c2md20181j","","","0.71073","MoKα","","0.0451","0.0406","","0.0587","0.0453","0.0422","","","","","","1.0968","","","","has coordinates","301857","2025-08-21","22:47:15",""
"7112510","11.3216","0.0005","7.0251","0.0003","18.4969","0.0008","90","","92.747","0.003","90","","1469.47","0.11","123","","123","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H17 N O5 -","- C16 H17 N O5 -","- C64 H68 N4 O20 -","4","1","","Schmid, Fabian; Jessen, Henning J.; Burch, Patrick; Gademann, Karl","Truncated militarinone fragments identified by total chemical synthesis induce neurite outgrowth","MedChemComm","2013","4","1","135","","10.1039/c2md20181j","","","0.71073","MoKα","","0.1271","0.0517","","0.1295","0.0507","0.0466","","","","","","1.0906","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112511","5.1885","0.0005","11.4587","0.001","21.469","0.002","75.373","0.005","86.058","0.005","83.124","0.004","1225.2","0.2","200","","","","","","","","","","Local laboratory at SBBG","5","P -1","-P 1","2","AZ12408627 acetic acid solvate, Analysis Report AZ SBBG: 2005-39-301, DGAT1 project","(trans-4-{4-[({5-[(2,4,5-trifluorophenyl)amino]-1,3,4-oxadiazol-2-yl} carbonyl)amino]phenyl}cyclohexyl)acetic acid","","- C25 H25 F3 N4 O6 -","- C25 H25 F3 N4 O6 -","- C50 H50 F6 N8 O12 -","2","1","","Plowright, Alleyn T.; Barton, Peter; Bennett, Stuart; Birch, Alan M.; Birtles, Susan; Buckett, Linda K.; Butlin, Roger J.; Davies, Robert D. M.; Ertan, Anne; Gutierrez, Pablo Morentin; Kemmitt, Paul D.; Leach, Andrew G.; Svensson, Per H.; Turnbull, Andrew V.; Waring, Michael J.","Design and synthesis of a novel series of cyclohexyloxy-pyridyl derivatives as inhibitors of diacylglycerol acyl transferase 1","MedChemComm","2013","4","1","151","","10.1039/c2md20187a","","","0.71073","MoKα","","0.1104","0.0525","","","0.1206","0.1412","","","","","","0.922","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112512","29.7773","0.0014","6.32","0.0003","23.2587","0.0011","90","","100.671","0.003","90","","4301.4","0.4","200","2","200","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","4-(6-fluoro-5-(5-(2,4,5- trifluorophenylamino)-1,3,4-oxadiazole-2- carboxamido)pyridin-2-yloxy)cyclo- hexanecarboxylic acid","","- C21 H17 F4 N5 O5 -","- C21 H17 F4 N5 O5 -","- C168 H136 F32 N40 O40 -","8","1","","Plowright, Alleyn T.; Barton, Peter; Bennett, Stuart; Birch, Alan M.; Birtles, Susan; Buckett, Linda K.; Butlin, Roger J.; Davies, Robert D. M.; Ertan, Anne; Gutierrez, Pablo Morentin; Kemmitt, Paul D.; Leach, Andrew G.; Svensson, Per H.; Turnbull, Andrew V.; Waring, Michael J.","Design and synthesis of a novel series of cyclohexyloxy-pyridyl derivatives as inhibitors of diacylglycerol acyl transferase 1","MedChemComm","2013","4","1","151","","10.1039/c2md20187a","","","0.71073","MoKα","","0.0924","0.0429","","","0.1071","0.1372","","","","","","1.016","","","","has coordinates","301857","2025-08-21","22:47:16",""
"7112513","5.2885","0.0007","11.2227","0.0015","16.881","0.002","85.165","0.006","83.895","0.006","76.853","0.005","968.2","0.2","200","2","200","2","","","","","","","","4","P -1","-P 1","2","","tetrahydrofuran-3-yl 4-(5-((3-cyanopyridin-4-yl) methoxy)pyrimidin-2-yl)piperazine-1-carboxylate","","- C20 H22 N6 O4 -","- C20 H22 N6 O4 -","- C40 H44 N12 O8 -","2","1","","Scott, James S.; Birch, Alan M.; Brocklehurst, Katy J.; Brown, Hayley S.; Goldberg, Kristin; Groombridge, Sam D.; Hudson, Julian A.; Leach, Andrew G.; MacFaul, Philip A.; McKerrecher, Darren; Poultney, Ruth; Schofield, Paul; Svensson, Per H.","Optimisation of aqueous solubility in a series of G protein coupled receptor 119 (GPR119) agonists","MedChemComm","2013","4","1","95","","10.1039/c2md20130e","","","0.71073","MoKα","","0.0742","0.0549","","","0.1402","0.1478","","","","","","1.066","","","","has coordinates","301857","2025-08-21","22:47:16",""