# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-06-05T20:59:56+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 'Organic Process Research & Development') AND volume = 11 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
"1505668","8.2971","0.0017","9.7116","0.0019","14.452","0.003","81","0.03","81.81","0.03","66.27","0.03","1048.9","0.4","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","","","- C22 H17 F4 N3 O5 S -","- C22 H17 F4 N3 O5 S -","- C44 H34 F8 N6 O10 S2 -","2","1","","Hashimoto, Akihiro; Pais, Godwin C. G.; Wang, Qiuping; Lucien, Edlaine; Incarvito, Christopher D.; Deshpande, Milind; Bradbury, Barton J.; Wiles, Jason A.","Practical Synthesis and Molecular Structure of a Potent Broad-Spectrum Antibacterial Isothiazoloquinolone","Organic Process Research & Development","2007","11","3","389","","10.1021/op700014t","","","0.71073","MoKα","","0.0887","0.0533","","","0.1352","0.1499","","","","","","1.067","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505669","8.6649","0.0017","9.1625","0.0018","14.151","0.003","79.77","0.03","74.02","0.03","74.16","0.03","1032.7","0.4","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H12 F8 N2 O7 S -","- C18 H12 F8 N2 O7 S -","- C36 H24 F16 N4 O14 S2 -","2","1","","Hashimoto, Akihiro; Pais, Godwin C. G.; Wang, Qiuping; Lucien, Edlaine; Incarvito, Christopher D.; Deshpande, Milind; Bradbury, Barton J.; Wiles, Jason A.","Practical Synthesis and Molecular Structure of a Potent Broad-Spectrum Antibacterial Isothiazoloquinolone","Organic Process Research & Development","2007","11","3","389","","10.1021/op700014t","","","0.71073","MoKα","","0.0811","0.0598","","","0.1742","0.1858","","","","","","1.262","","","","has coordinates,has disorder","301775","2025-08-18","14:03:02",""
"1505670","24.528","0.005","7.134","0.0014","21.125","0.004","90","","114.89","0.03","90","","3353.2","1.4","123","2","123","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C17 H17 F2 N O6 S -","- C17 H17 F2 N O6 S -","- C136 H136 F16 N8 O48 S8 -","8","2","","Hashimoto, Akihiro; Pais, Godwin C. G.; Wang, Qiuping; Lucien, Edlaine; Incarvito, Christopher D.; Deshpande, Milind; Bradbury, Barton J.; Wiles, Jason A.","Practical Synthesis and Molecular Structure of a Potent Broad-Spectrum Antibacterial Isothiazoloquinolone","Organic Process Research & Development","2007","11","3","389","","10.1021/op700014t","","","0.71073","MoKα","","0.1526","0.0778","","","0.1743","0.2018","","","","","","1.042","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505671","8.8361","0.0018","9.6639","0.0019","10.439","0.002","101.76","0.03","99.69","0.03","113.51","0.03","768.7","0.4","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C16 H15 F2 N O4 S -","- C16 H15 F2 N O4 S -","- C32 H30 F4 N2 O8 S2 -","2","1","","Hashimoto, Akihiro; Pais, Godwin C. G.; Wang, Qiuping; Lucien, Edlaine; Incarvito, Christopher D.; Deshpande, Milind; Bradbury, Barton J.; Wiles, Jason A.","Practical Synthesis and Molecular Structure of a Potent Broad-Spectrum Antibacterial Isothiazoloquinolone","Organic Process Research & Development","2007","11","3","389","","10.1021/op700014t","","","0.71073","MoKα","","0.07","0.0507","","","0.1459","0.1581","","","","","","1.089","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505672","30.683","0.005","30.683","0.005","8.352","0.002","90","","90","","90","","7863","3","193","2","193","2","","","","","","","","5","I 41/a :2","-I 4ad","88","","","","- C16 H29 Cl N4 O4 -","- C16 H29 Cl N4 O4 -","- C256 H464 Cl16 N64 O64 -","16","1","","Barkalow, Jufang H.; Breting, Jeffrey; Gaede, Bruce J.; Haight, Anthony R.; Henry, Rodger; Kotecki, Brian; Mei, Jianzhang; Pearl, Kurt B.; Tedrow, Jason S.; Viswanath, Shekhar K.","Process Development for ABT-472, a Benzimidazole PARP Inhibitor","Organic Process Research & Development","2007","11","4","693","","10.1021/op7000194","","","0.71073","MoKα","","0.0658","0.0563","","","0.152","0.1617","","","","","","1.059","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505673","17.36","0.004","9.944","0.002","18.696","0.004","90","","108.13","0.03","90","","3067.2","1.3","100","2","100","2","","","","","","","Synthetic","5","P 1 21 1","P 2yb","4","","(R)-7-Benzyloxy-2-methyl-4-(4-methylsulfanyl-phenyl)- 1,2,3,4-tetrahydro-isoquinoline (S)-(S)-2,3-Bis-(4-methyl-benzoyloxy)-succinic acid","","- C69 H71 N2 O11 S2 -","- C69 H71 N2 O11 S2 -","- C138 H142 N4 O22 S4 -","2","1","","Deng, Xiaohu; Liang, Jimmy T.; Liu, Jing; McAllister, Heather; Schubert, Carsten; Mani, Neelakandha S.","A Practical Synthesis of Enantiopure 7-Alkoxy-4-aryl-tetrahydroisoquinoline, a Dual Serotonin Reuptake Inhibitor/Histamine H3Antagonist","Organic Process Research & Development","2007","11","6","1043","","10.1021/op700183q","","x-ray","1.54178","CuKα","","0.0481","0.0479","","","0.1167","0.117","","","","","","1.201","","","","has coordinates","201954","2020-10-21","18:00:00",""