# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T08:03:00+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 = 2 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
"7112721","18.9236","0.0016","10.8634","0.0007","11.9925","0.001","90","","127.54","0.002","90","","1954.8","0.3","173","1","173","1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C5 H12 Cl2 N2 O Pt -","- C5 H12 Cl2 N2 O Pt -","- C40 H96 Cl16 N16 O8 Pt8 -","8","1","","Yadav, Paras N.; Beveridge, Ramsay E.; Blay, Jonathan; Boyd, Alaina R.; Chojnacka, Maja W.; Decken, Andreas; Deshpande, Ankur A.; Gardiner, Michael G.; Hambley, Trevor W.; Hughes, Michael J.; Jolly, Leslie; Lavangie, Jacquelyn A.; MacInnis, Timothy D.; McFarland, Sherri A.; New, Elizabeth J.; Gossage, Robert A.","Platinum-oxazoline complexes as anti-cancer agents: syntheses, characterisation and initial biological studies","MedChemComm","2011","2","4","274","","10.1039/c0md00211a","","x-ray","0.71073","MoKα","","0.0484","0.0376","","","0.1017","0.1109","","","","","","1.024","","","","has coordinates","180241","2020-10-21","18:00:00",""
"7112722","6.525","0.002","11.816","0.003","17.129","0.004","90","","99.99","0.04","90","","1300.6","0.6","193","2","193","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C11 H14 Cl2 N2 O Pt -","- C11 H14 Cl2 N2 O Pt -","- C44 H56 Cl8 N8 O4 Pt4 -","4","1","","Yadav, Paras N.; Beveridge, Ramsay E.; Blay, Jonathan; Boyd, Alaina R.; Chojnacka, Maja W.; Decken, Andreas; Deshpande, Ankur A.; Gardiner, Michael G.; Hambley, Trevor W.; Hughes, Michael J.; Jolly, Leslie; Lavangie, Jacquelyn A.; MacInnis, Timothy D.; McFarland, Sherri A.; New, Elizabeth J.; Gossage, Robert A.","Platinum-oxazoline complexes as anti-cancer agents: syntheses, characterisation and initial biological studies","MedChemComm","2011","2","4","274","","10.1039/c0md00211a","","","0.71073","MoKα","","0.0572","0.0454","","","0.1245","0.1335","","","","","","1.081","","","","has coordinates","180241","2020-10-21","18:00:00",""
"7112723","10.002","0.002","10.64","0.003","12.1261","0.0018","78.2","0.03","67.7","0.02","87.07","0.03","1168.2","0.5","93","2","93","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H24 N2 O2 S -","- C29 H24 N2 O2 S -","- C58 H48 N4 O4 S2 -","2","1","","Medda, Federico; Joseph, Thomas L.; Pirrie, Lisa; Higgins, Maureen; Slawin, Alexandra M. Z.; Lain, Sonia; Verma, Chandra; Westwood, Nicholas J.","N1-Benzyl substituted cambinol analogues as isozyme selective inhibitors of the sirtuin family of protein deacetylases","MedChemComm","2011","2","7","611","","10.1039/c1md00023c","","","0.71073","MoKα","","0.0544","0.0425","","","0.0997","0.1082","","","","","","0.951","","","","has coordinates","180241","2020-10-21","18:00:00",""
"7112724","9.676","0.005","14.4","0.005","14.309","0.005","90","0.005","91.333","0.005","90","0.005","1993.2","1.4","293","2","293","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C22 H23 N3 O5 -","- C22 H23 N3 O5 -","- C88 H92 N12 O20 -","4","1","","Rajesh, Stephen Michael; Perumal, Subbu; Menéndez, J. Carlos; Yogeeswari, Perumal; Sriram, Dharmarajan","Antimycobacterial activity of spirooxindolo-pyrrolidine, pyrrolizine and pyrrolothiazole hybrids obtained by a three-component regio- and stereoselective 1,3-dipolar cycloaddition","MedChemComm","2011","2","7","626","","10.1039/c0md00239a","","","0.71073","MoKα","","0.082","0.0492","","","0.1258","0.1421","","","","","","1.018","","","","has coordinates","180241","2020-10-21","18:00:00",""
"7112725","17.888","0.004","11.26","0.003","21.426","0.002","90","","108.65","0.04","90","","4089","1.8","293","2","293","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C24 H21 N3 O4 -","- C24 H21 N3 O4 -","- C192 H168 N24 O32 -","8","1","","Rajesh, Stephen Michael; Perumal, Subbu; Menéndez, J. Carlos; Yogeeswari, Perumal; Sriram, Dharmarajan","Antimycobacterial activity of spirooxindolo-pyrrolidine, pyrrolizine and pyrrolothiazole hybrids obtained by a three-component regio- and stereoselective 1,3-dipolar cycloaddition","MedChemComm","2011","2","7","626","","10.1039/c0md00239a","","","0.71073","MoKα","","0.1943","0.077","","","0.1877","0.2173","","","","","","1.16","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7112726","7.681","0.004","11.655","0.005","12.824","0.003","64.68","0.03","76.11","0.04","71.43","0.03","976.5","0.8","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H19 N3 O3 -","- C23 H19 N3 O3 -","- C46 H38 N6 O6 -","2","1","","Rajesh, Stephen Michael; Perumal, Subbu; Menéndez, J. Carlos; Yogeeswari, Perumal; Sriram, Dharmarajan","Antimycobacterial activity of spirooxindolo-pyrrolidine, pyrrolizine and pyrrolothiazole hybrids obtained by a three-component regio- and stereoselective 1,3-dipolar cycloaddition","MedChemComm","2011","2","7","626","","10.1039/c0md00239a","","","0.71073","MoKα","","0.1242","0.1054","","","0.4769","0.4954","","","","","","1.265","","","","has coordinates","180241","2020-10-21","18:00:00",""
"7112727","9.917","0.005","14.232","0.007","14.838","0.007","90","","94.095","0.011","90","","2088.9","1.8","296","2","296","2","","","","","","","","6","P 1 n 1","P -2yac","7","","","","- C18 H14 F6 N2 O4 S2 -","- C18 H14 F6 N2 O4 S2 -","- C72 H56 F24 N8 O16 S8 -","4","2","","Nakhi, Ali; Prasad, Bagineni; Reddy, Uppender; Rao, Raja Mohan; Sandra, Sandhya; Kapavarapu, Ravikumar; Rambabu, D.; Rama Krishna, G.; Reddy, C. Malla; Ravada, Kishore; Misra, Parimal; Iqbal, Javed; Pal, Manojit","A new route to indoles via in situ desilylation‒Sonogashira strategy: identification of novel small molecules as potential anti-tuberculosis agents","MedChemComm","2011","2","10","1006","","10.1039/c1md00148e","","","0.71073","MoKα","","0.1284","0.0918","","","0.2359","0.272","","","","","","1.357","","","","has coordinates","180241","2020-10-21","18:00:00",""
"7112728","8.2712","0.0004","12.0103","0.0006","13.3107","0.0006","98.59","0.004","91.371","0.004","108.406","0.004","1237","0.11","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H24 N2 O5 S2 -","- C25 H24 N2 O5 S2 -","- C50 H48 N4 O10 S4 -","2","1","","Nakhi, Ali; Prasad, Bagineni; Reddy, Uppender; Rao, Raja Mohan; Sandra, Sandhya; Kapavarapu, Ravikumar; Rambabu, D.; Rama Krishna, G.; Reddy, C. Malla; Ravada, Kishore; Misra, Parimal; Iqbal, Javed; Pal, Manojit","A new route to indoles via in situ desilylation‒Sonogashira strategy: identification of novel small molecules as potential anti-tuberculosis agents","MedChemComm","2011","2","10","1006","","10.1039/c1md00148e","","","0.71073","MoKα","","0.0531","0.0429","","","0.1053","0.113","","","","","","1.061","","","","has coordinates","180241","2020-10-21","18:00:00",""
"7112729","6.1944","0.0001","11.2496","0.0003","35.8673","0.0008","90","","90","","90","","2499.4","0.1","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C26 H34 O8 -","- C26 H34 O8 -","- C104 H136 O32 -","4","1","","Prevatt-Smith, Katherine M; Lovell, Kimberly M.; Simpson, Denise S.; Day, Victor W.; Douglas, Justin T.; Bosch, Peter; Dersch, Christina M.; Rothman, Richard B.; Kivell, Bronwyn; Prisinzano, Thomas E.","Potential Drug Abuse Therapeutics Derived from the Hallucinogenic Natural Product Salvinorin A.","MedChemComm","2011","2","12","1217","1222","10.1039/C1MD00192B","","","1.54178","CuKα","","0.052","0.0458","","","0.1222","0.126","","","","","","1.042","","","","has coordinates,has disorder","180241","2020-10-21","18:00:00",""
"7112730","10.1283","0.0003","8.5022","0.0003","11.0211","0.0004","90","","117.159","0.001","90","","844.42","0.05","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C18 H20 N2 O5 -","- C18 H20 N2 O5 -","- C36 H40 N4 O10 -","2","1","","Lou, Chenguang; Xiao, Qiang; Tailor, Radha R.; Ben Gaied, Nouha; Gale, Nittaya; Light, Mark E.; Fox, Keith R.; Brown, Tom","2′-Substituted 2-amino-3-methylpyridine ribonucleosides in triplex-forming oligonucleotides: triplex stability is determined by chemical environment","MedChemComm","2011","2","6","550","","10.1039/c1md00068c","","","0.71073","MoKα","","0.0515","0.0461","","","0.1109","0.1152","","","","","","0.914","","","","has coordinates","180241","2020-10-21","18:00:00",""
"7112731","25.4843","0.0004","25.4843","0.0004","4.9785","0.0001","90","","90","","120","","2800.11","0.08","120","2","120","2","","","","","","","","4","R 3 :H","R 3","146","","","","- C12 H18 N2 O4 -","- C12 H18 N2 O4 -","- C108 H162 N18 O36 -","9","1","","Lou, Chenguang; Xiao, Qiang; Tailor, Radha R.; Ben Gaied, Nouha; Gale, Nittaya; Light, Mark E.; Fox, Keith R.; Brown, Tom","2′-Substituted 2-amino-3-methylpyridine ribonucleosides in triplex-forming oligonucleotides: triplex stability is determined by chemical environment","MedChemComm","2011","2","6","550","","10.1039/c1md00068c","","","0.71073","MoKα","","0.0383","0.0342","","","0.072","0.0747","","","","","","1.014","","","","has coordinates","180241","2020-10-21","18:00:00",""
"7112732","14.0273","0.0005","16.0539","0.0006","16.2753","0.0006","63.344","0.004","78.108","0.003","79.6","0.003","3188.9","0.2","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H15 N3 O4 -","- C19 H15 N3 O4 -","- C152 H120 N24 O32 -","8","4","","Yeung, Sing Yee; Kampmann, Sven; Stubbs, Keith A.; Skelton, Brian W.; Kaskow, Belinda J.; Abraham, Lawrence J.; Stewart, Scott G.","Novel thalidomide analogues with potent NFκB and TNF expression inhibition","MedChemComm","2011","2","11","1073","","10.1039/c1md00184a","","","0.71073","MoKα","","0.1206","0.0751","","","0.1398","0.1589","","","","","","1.084","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7112733","8.0529","0.0006","16.038","0.0008","12.8344","0.0007","90","","101.335","0.006","90","","1625.26","0.17","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H15 N3 O4 -","- C19 H15 N3 O4 -","- C76 H60 N12 O16 -","4","1","","Yeung, Sing Yee; Kampmann, Sven; Stubbs, Keith A.; Skelton, Brian W.; Kaskow, Belinda J.; Abraham, Lawrence J.; Stewart, Scott G.","Novel thalidomide analogues with potent NFκB and TNF expression inhibition","MedChemComm","2011","2","11","1073","","10.1039/c1md00184a","","","0.71073","MoKα","","0.1012","0.0495","","","0.1067","0.1165","","","","","","0.927","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"7112734","9.8793","0.0001","11.1873","0.0002","17.448","0.0004","90","","90","","90","","1928.4","0.06","293","","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H26 N2 O4 -","- C19 H26 N2 O4 -","- C76 H104 N8 O16 -","4","1","","Öhrngren, Per; Wu, Xiongyu; Persson, Magnus; Ekegren, Jenny K.; Wallberg, Hans; Vrang, Lotta; Rosenquist, Åsa; Samuelsson, Bertil; Unge, Torsten; Larhed, Mats","HIV-1 protease inhibitors with a tertiary alcohol containing transition-state mimic and various P2 and P1′ substituents","MedChemComm","2011","2","8","701","","10.1039/c1md00077b","","","0.71073","MoKα","","0.0639","0.0471","","","0.1314","0.1451","","","","","","1.04","","","","has coordinates","211332","2020-10-21","18:00:00",""
"7112735","7.9973","0.0004","10.8873","0.0006","11.5879","0.0006","95.196","0.003","98.091","0.003","90.511","0.003","994.56","0.09","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C14 H26 Cl2 N2 O3 Pt S2 -","- C14 H26 Cl2 N2 O3 Pt S2 -","- C28 H52 Cl4 N4 O6 Pt2 S4 -","2","1","","Alemán, José; del Solar, Virginia; Alvarez-Valdés, Amparo; Ríos-Luci, Carla; Padrón, José M.; Navarro-Ranninger, Carmen","Novel N-sulfonamide trans-platinum complexes: synthesis, reactivity and in vitro evaluation","MedChemComm","2011","2","8","789","","10.1039/c1md00070e","","","0.71073","MoKα","","0.0138","0.0126","","","0.0307","0.0311","","","","","","1.092","","","","has coordinates","180241","2020-10-21","18:00:00",""
"7112736","9.4612","0.0005","13.0067","0.0006","14.8753","0.0008","90","","90","","90","","1830.54","0.16","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C10 H14 O3 -","- C10 H14 O3 -","- C80 H112 O24 -","8","1","","Gundluru, Mahesh Kumar; Pourpak, Alan; Cui, Xiaoli; Morris, Stephan W.; Webb, Thomas R.","Design, synthesis and initial biological evaluation of a novel pladienolide analog scaffold.","MedChemComm","2011","2","9","904","908","10.1039/C1MD00040C","","","1.54178","CuKα","","0.0284","0.0274","","","0.068","0.0687","","","","","","1.059","","","","has coordinates","180241","2020-10-21","18:00:00",""