# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-10-01T09:17:37+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 'ACS medicinal chemistry letters') 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
"4505636","7.2195","0.0017","12.224","0.003","28.17","0.006","90","","90","","90","","2486","1","213","1","213","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C26 H29 F3 O6 -","- C26 H29 F3 O6 -","- C104 H116 F12 O24 -","4","1","","Velvadapu, Venkata; Glassford, Ian; Lee, Miseon; Paul, Tapas; Debrosse, Charles; Klepacki, Dorota; Small, Meagan C.; Mackerell, Jr, Alexander D; Andrade, Rodrigo B.","Desmethyl Macrolides: Synthesis and Evaluation of 4,10-Didesmethyl Telithromycin.","ACS medicinal chemistry letters","2012","3","3","211","215","10.1021/ml200254h","","","0.71073","MoKα","","0.0546","0.0429","","","0.0991","0.1101","","","","","","1.086","","","","has coordinates","179591","2020-10-21","18:00:00",""
"4505637","7.3789","0.0002","12.7852","0.0003","32.0596","0.0008","90","","90","","90","","3024.53","0.13","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","3-O-Acetyl-4,6-benzylidene-1,5-N-(carbobenzyloxy) imino-2-tosylamino-1,2,5-trideoxy-D-glucitol","","","- C30 H32 N2 O8 S -","- C30 H32 N2 O8 S -","- C120 H128 N8 O32 S4 -","4","1","","Yamaguchi, Takao; Blázquez, Blas; Hesek, Dusan; Lee, Mijoon; Llarrull, Leticia I.; Boggess, Bill; Oliver, Allen G.; Fisher, Jed F.; Mobashery, Shahriar","Inhibitors for Bacterial Cell-Wall Recycling.","ACS medicinal chemistry letters","2012","3","3","238","242","10.1021/ml2002746","","","1.54178","CuKα","","0.0953","0.0546","","","0.1353","0.1673","","","","","","1.034","","","","has coordinates,has disorder","179591","2020-10-21","18:00:00",""
"4506416","9.0219","0.0002","5.1183","0.0001","34.1133","0.0007","90","","90","","90","","1575.24","0.06","100","2","100","2","","","","","","","synthesized","5","P n a 21","P 2c -2n","33","","","","- C15 H13 I O3 S2 -","- C15 H13 I O3 S2 -","- C60 H52 I4 O12 S8 -","4","1","","Lee, Mijoon; Ikejiri, Masahiro; Klimpel, Dennis; Toth, Marta; Espahbodi, Mana; Hesek, Dusan; Forbes, Christopher; Kumarasiri, Malika; Noll, Bruce C.; Chang, Mayland; Mobashery, Shahriar","Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors.","ACS medicinal chemistry letters","2012","3","6","490","495","10.1021/ml300050b","","x-ray","1.54178","CuKα","","0.0252","0.0246","","","0.0524","0.0525","","","","","","1.096","","","","has coordinates,has disorder","179600","2020-10-21","18:00:00",""
"4506417","21.3874","0.0007","5.5765","0.0003","26.7076","0.0011","90","","100.485","0.004","90","","3132.1","0.2","296","2","296","2","","","","","","","synthesized","5","C 1 2/c 1","-C 2yc","15","","","","- C15 H9 F5 O3 S2 -","- C15 H9 F5 O3 S2 -","- C120 H72 F40 O24 S16 -","8","1","","Lee, Mijoon; Ikejiri, Masahiro; Klimpel, Dennis; Toth, Marta; Espahbodi, Mana; Hesek, Dusan; Forbes, Christopher; Kumarasiri, Malika; Noll, Bruce C.; Chang, Mayland; Mobashery, Shahriar","Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors.","ACS medicinal chemistry letters","2012","3","6","490","495","10.1021/ml300050b","","x-ray","1.54178","CuKα","","0.054","0.0428","","","0.1155","0.1238","","","","","","1.032","","","","has coordinates,has disorder","179600","2020-10-21","18:00:00",""
"4506418","16.9301","0.0008","5.6351","0.0003","18.5698","0.0008","90","","111.768","0.002","90","","1645.28","0.14","100","2","100","2","","","","","","","synthesized","6","P 1 21/n 1","-P 2yn","14","","","","- C15 H9 F4 I O3 S2 -","- C15 H9 F4 I O3 S2 -","- C60 H36 F16 I4 O12 S8 -","4","1","","Lee, Mijoon; Ikejiri, Masahiro; Klimpel, Dennis; Toth, Marta; Espahbodi, Mana; Hesek, Dusan; Forbes, Christopher; Kumarasiri, Malika; Noll, Bruce C.; Chang, Mayland; Mobashery, Shahriar","Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors.","ACS medicinal chemistry letters","2012","3","6","490","495","10.1021/ml300050b","","x-ray","1.54178","CuKα","","0.0273","0.0266","","","0.0645","0.0648","","","","","","1.14","","","","has coordinates","179600","2020-10-21","18:00:00",""
"4506419","16.7476","0.0006","5.3576","0.0002","9.8572","0.0003","90","","100.589","0.001","90","","869.39","0.05","100","2","100","2","","","","","","","synthesized","5","P 1 c 1","P -2yc","7","","","","- C16 H17 N O5 S3 -","- C16 H17 N O5 S3 -","- C32 H34 N2 O10 S6 -","2","1","","Lee, Mijoon; Ikejiri, Masahiro; Klimpel, Dennis; Toth, Marta; Espahbodi, Mana; Hesek, Dusan; Forbes, Christopher; Kumarasiri, Malika; Noll, Bruce C.; Chang, Mayland; Mobashery, Shahriar","Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors.","ACS medicinal chemistry letters","2012","3","6","490","495","10.1021/ml300050b","","x-ray","1.54178","CuKα","","0.0244","0.0242","","","0.0629","0.0631","","","","","","1.032","","","","has coordinates,has disorder","179600","2020-10-21","18:00:00",""
"4506420","5.7099","0.0004","10.7256","0.0006","15.2849","0.0012","107.324","0.005","95.601","0.005","99.714","0.004","869.86","0.11","100","2","100","2","","","","","","","synthesized","5","P -1","-P 1","2","","","","- C15 H16 N2 O5 S3 -","- C15 H16 N2 O5 S3 -","- C30 H32 N4 O10 S6 -","2","1","","Lee, Mijoon; Ikejiri, Masahiro; Klimpel, Dennis; Toth, Marta; Espahbodi, Mana; Hesek, Dusan; Forbes, Christopher; Kumarasiri, Malika; Noll, Bruce C.; Chang, Mayland; Mobashery, Shahriar","Structure-Activity Relationship for Thiirane-Based Gelatinase Inhibitors.","ACS medicinal chemistry letters","2012","3","6","490","495","10.1021/ml300050b","","x-ray","1.54178","CuKα","","0.0407","0.0381","","","0.0986","0.1004","","","","","","1.077","","","","has coordinates,has disorder","179600","2020-10-21","18:00:00",""
"4510840","11.898","0.004","9.901","0.009","27.23","0.005","90","","101.02","0.02","90","","3149","3","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H26 Cl N O -","- C17 H26 Cl N O -","- C136 H208 Cl8 N8 O8 -","8","2","","Torres, Eva; Fernández, Roser; Miquet, Stéphanie; Font-Bardia, Mercè; Vanderlinden, Evelien; Naesens, Lieve; Vázquez, Santiago","Synthesis and Anti-influenza A Virus Activity of 2,2-Dialkylamantadines and Related Compounds","ACS Medicinal Chemistry Letters","2012","3","12","1065","","10.1021/ml300279b","","","0.71073","MoKα","","0.1572","0.0703","","","0.1085","0.1557","","","","","","1.308","","","","has coordinates","179655","2020-10-21","18:00:00",""