# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-10-01T11:21:02+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 = 8 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
"4514019","28.608","0.004","4.4122","0.0005","10.491","0.0011","90","","90","","90","","1324.2","0.3","93","2","93","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C17 H12 N4 O -","- C17 H12 N4 O -","- C68 H48 N16 O4 -","4","1","","Cisneros, José A; Robertson, Michael J.; Mercado, Brandon Q.; Jorgensen, William L.","Systematic Study of Effects of Structural Modifications on the Aqueous Solubility of Drug-like Molecules.","ACS medicinal chemistry letters","2017","8","1","124","127","10.1021/acsmedchemlett.6b00451","","","1.54184","CuKα","","0.1207","0.086","","","0.2092","0.2421","","","","","","1.043","","","","has coordinates","191234","2020-10-21","18:00:00",""
"4514240","17.9328","0.0003","6.97043","0.00015","20.1733","0.0003","90","","95.8396","0.0016","90","","2508.56","0.08","100","","100","","","","","","","","","6","C 1 2 1","C 2y","5","","","","- C11 H10 Br2 F N S -","- C11 H10 Br2 F N S -","- C88 H80 Br16 F8 N8 S8 -","8","2","","Sonawane, Yogesh A.; Zhu, Yingmin; Garrison, Jered C.; Ezell, Edward L.; Zahid, Muhammad; Cheng, Xiaodong; Natarajan, Amarnath","Structure‒Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors","ACS Medicinal Chemistry Letters","2017","8","11","1183","","10.1021/acsmedchemlett.7b00358","","x-ray","1.54184","CuKα","","0.061","0.0575","","","0.1562","0.1617","","","","","","1.061","","","","has coordinates","203981","2020-10-21","18:00:00",""
"4514241","9.35893","0.00017","14.2993","0.0003","17.3085","0.0004","90","","90","","90","","2316.33","0.08","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 Br2 F N O -","- C11 H10 Br2 F N O -","- C88 H80 Br16 F8 N8 O8 -","8","2","","Sonawane, Yogesh A.; Zhu, Yingmin; Garrison, Jered C.; Ezell, Edward L.; Zahid, Muhammad; Cheng, Xiaodong; Natarajan, Amarnath","Structure‒Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors","ACS Medicinal Chemistry Letters","2017","8","11","1183","","10.1021/acsmedchemlett.7b00358","","x-ray","1.54184","CuKα","","0.0531","0.05","","","0.1229","0.1244","","","","","","1.086","","","","has coordinates","203981","2020-10-21","18:00:00",""
"4514242","17.9398","0.0002","6.9704","0.00007","20.1721","0.0002","90","","95.826","0.0011","90","","2509.44","0.05","100","","100","","","","","","","","","6","C 1 2 1","C 2y","5","","","","- C11 H10 Br2 F N S -","- C11 H10 Br2 F N S -","- C88 H80 Br16 F8 N8 S8 -","8","2","","Sonawane, Yogesh A.; Zhu, Yingmin; Garrison, Jered C.; Ezell, Edward L.; Zahid, Muhammad; Cheng, Xiaodong; Natarajan, Amarnath","Structure‒Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors","ACS Medicinal Chemistry Letters","2017","8","11","1183","","10.1021/acsmedchemlett.7b00358","","x-ray","1.54184","CuKα","","0.0372","0.035","","","0.0911","0.1016","","","","","","1.112","","","","has coordinates","203981","2020-10-21","18:00:00",""
"4514243","8.38414","0.00003","9.70644","0.00005","25.42071","0.0001","90","","90","","90","","2068.74","0.015","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C22 H25 F N2 O3 S -","- C22 H25 F N2 O3 S -","- C88 H100 F4 N8 O12 S4 -","4","1","","Sonawane, Yogesh A.; Zhu, Yingmin; Garrison, Jered C.; Ezell, Edward L.; Zahid, Muhammad; Cheng, Xiaodong; Natarajan, Amarnath","Structure‒Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors","ACS Medicinal Chemistry Letters","2017","8","11","1183","","10.1021/acsmedchemlett.7b00358","","x-ray","1.54184","CuKα","","0.0309","0.0306","","","0.0792","0.0794","","","","","","1.061","","","","has coordinates","203981","2020-10-21","18:00:00",""
"4514244","8.2516","0.00004","14.05983","0.00009","17.50889","0.0001","90","","90","","90","","2031.31","0.02","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C22 H25 F N2 O3 S -","- C22 H25 F N2 O3 S -","- C88 H100 F4 N8 O12 S4 -","4","1","","Sonawane, Yogesh A.; Zhu, Yingmin; Garrison, Jered C.; Ezell, Edward L.; Zahid, Muhammad; Cheng, Xiaodong; Natarajan, Amarnath","Structure‒Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors","ACS Medicinal Chemistry Letters","2017","8","11","1183","","10.1021/acsmedchemlett.7b00358","","x-ray","1.54184","CuKα","","0.0308","0.0299","","","0.0772","0.0781","","","","","","1.059","","","","has coordinates","203981","2020-10-21","18:00:00",""
"4514245","9.36317","0.00008","14.3078","0.00011","17.31825","0.00012","90","","90","","90","","2320.06","0.03","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C11 H10 Br2 F N O -","- C11 H10 Br2 F N O -","- C88 H80 Br16 F8 N8 O8 -","8","2","","Sonawane, Yogesh A.; Zhu, Yingmin; Garrison, Jered C.; Ezell, Edward L.; Zahid, Muhammad; Cheng, Xiaodong; Natarajan, Amarnath","Structure‒Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors","ACS Medicinal Chemistry Letters","2017","8","11","1183","","10.1021/acsmedchemlett.7b00358","","x-ray","1.54184","CuKα","","0.033","0.031","","","0.083","0.0851","","","","","","1.045","","","","has coordinates","203981","2020-10-21","18:00:00",""
"4516813","12.6395","0.0004","32.5286","0.0011","12.7292","0.0004","90","","105.86","0.003","90","","5034.3","0.3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C22 H42 O3 Si -","- C22 H42 O3 Si -","- C176 H336 O24 Si8 -","8","4","","Elliott, Daniel C.; Beutler, John A.; Parker, Kathlyn A.","Importance of a 4-Alkyl Substituent for Activity in the Englerin Series.","ACS medicinal chemistry letters","2017","8","7","746","750","10.1021/acsmedchemlett.7b00161","","","0.71073","MoKα","","0.2123","0.0963","","","0.2634","0.3353","","","","","","1.005","","","","has coordinates","255262","2020-10-21","18:00:00",""
"4516814","11.346","0.003","7.3426","0.0014","13.759","0.003","90","","107.79","0.02","90","","1091.4","0.4","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C60 H108 O9 Si3 -","- C40 H70 O6 Si2 -","- C40 H70 O6 Si2 -","1","0.5","","Elliott, Daniel C.; Beutler, John A.; Parker, Kathlyn A.","Importance of a 4-Alkyl Substituent for Activity in the Englerin Series.","ACS medicinal chemistry letters","2017","8","7","746","750","10.1021/acsmedchemlett.7b00161","","","1.54178","CuKα","","0.1653","0.0998","","","0.292","0.3611","","","","","","1.081","","","","has coordinates","239563","2020-10-21","18:00:00",""