# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-14T17:03:21+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 = 19 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
"1519691","9.7837","0.0005","17.3161","0.001","17.4313","0.001","80.898","0.003","88.203","0.003","89.242","0.003","2914.4","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C28 H52 N2 Zr -","- C28 H52 N2 Zr -","- C112 H208 N8 Zr4 -","4","2","","Zhang, Chunming; Pan, Heqi; Klosin, Jerzy; Tu, Siyu; Jaganathan, Arvind; Fontaine, Philip P.","Synthetic Optimization and Scale-Up of Imino‒Amido Hafnium and Zirconium Olefin Polymerization Catalysts","Organic Process Research & Development","2015","19","10","1383","","10.1021/acs.oprd.5b00047","","","0.71073","MoKα","","0.0747","0.0683","","","0.1822","0.186","","","","","","1.154","","","","has coordinates,has disorder","170097","2020-10-21","18:00:00",""
"1519692","14.8632","0.0005","7.9124","0.0002","18.9392","0.0004","90","","90","","90","","2227.32","0.1","173","2","173","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C25 H23 N5 O3 -","- C25 H23 N5 O3 -","- C100 H92 N20 O12 -","4","1","","Kiang, Y.-H.; Bercot, Eric A.; Wu, Qiong; Liu, Jodi; Milburn, Robert R.; Cohen, Dawn E.; Borths, Christopher J.; Saw, Robert E.; Staples, Richard J.; Davis, Carl; Thiel, Oliver R.","Selection of a Suitable Physical Form and Development of a Crystallization Process for a PDE10A Inhibitor Exhibiting Enantiotropic Polymorphism","Organic Process Research & Development","2015","19","12","1849","","10.1021/acs.oprd.5b00031","","","0.71073","MoKα","","0.0466","0.0413","","","0.1006","0.106","","","","","","1.071","","","","has coordinates","173603","2020-10-21","18:00:00",""
"1519693","18.0735","0.0013","12.3153","0.0012","9.8022","0.0008","90","","91.823","0.005","90","","2180.7","0.3","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C25 H23 N5 O3 -","- C25 H23 N5 O3 -","- C100 H92 N20 O12 -","4","1","","Kiang, Y.-H.; Bercot, Eric A.; Wu, Qiong; Liu, Jodi; Milburn, Robert R.; Cohen, Dawn E.; Borths, Christopher J.; Saw, Robert E.; Staples, Richard J.; Davis, Carl; Thiel, Oliver R.","Selection of a Suitable Physical Form and Development of a Crystallization Process for a PDE10A Inhibitor Exhibiting Enantiotropic Polymorphism","Organic Process Research & Development","2015","19","12","1849","","10.1021/acs.oprd.5b00031","","","1.54178","CuKα","","0.0653","0.0454","","","0.1136","0.1259","","","","","","1.023","","","","has coordinates","173603","2020-10-21","18:00:00",""
"1520611","13.8135","0.0004","13.3386","0.0004","14.0876","0.0004","90","","114.496","0.0011","90","","2362.04","0.12","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(Z)-N-(2-(4-((4-fluorobenzyl)imino)-2,7-dimethyl-8-oxo-7,8-dihydro-4H-[1,3 dioxino[5,4-d]pyrimidin-6-yl)propan-2-yl)-5-methyl-1,3,4-oxadiazole-2-carboxamide","","- C22 H23 F N6 O5 -","- C22 H23 F N6 O5 -","- C88 H92 F4 N24 O20 -","4","1","","Tsou, Nancy; Shultz, C. Scott; Andreani, Teresa; Ball, Richard G.; Brunskill, Andrew; Balsells, Jaume; Cohen, Ryan D.; DaSilva, Jimmy; Li, Jing; Reamer, Robert A.; de Lera Ruiz, Manuel; Variankaval, Narayan; Varsolona, Richard J.; Yasuda, Nobuyoshi; York, Gregory","Careful Navigation of the Crystallographic Landscape of MK-8970: A Racemic Acetal Carbonate Prodrug of Raltegravir","Organic Process Research & Development","2015","19","12","1882","","10.1021/acs.oprd.5b00129","","","1.54178","CuKα","","0.0498","0.042","","","0.1049","0.109","","","","","","1.06","","","","has coordinates","173602","2020-10-21","18:00:00",""
"1520612","9.4933","0.0018","11.2461","0.0019","24.486","0.004","90","","90","","90","","2614.2","0.8","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(S)-ethyl (1-((4-((4-fluorobenzyl)carbamoyl)-1-methyl-2-(2-(5-methyl-1,3,4- oxadiazole-2-carboxamido)propan-2-yl)-6-oxo-1,6-dihydropyrimidin-5-yl) oxy)ethyl)","","- C25 H29 F N6 O8 -","- C25 H29 F N6 O8 -","- C100 H116 F4 N24 O32 -","4","1","","Tsou, Nancy; Shultz, C. Scott; Andreani, Teresa; Ball, Richard G.; Brunskill, Andrew; Balsells, Jaume; Cohen, Ryan D.; DaSilva, Jimmy; Li, Jing; Reamer, Robert A.; de Lera Ruiz, Manuel; Variankaval, Narayan; Varsolona, Richard J.; Yasuda, Nobuyoshi; York, Gregory","Careful Navigation of the Crystallographic Landscape of MK-8970: A Racemic Acetal Carbonate Prodrug of Raltegravir","Organic Process Research & Development","2015","19","12","1882","","10.1021/acs.oprd.5b00129","","","1.54178","CuKα","","0.0387","0.0324","","","0.0745","0.0773","","","","","","1.026","","","","has coordinates","173602","2020-10-21","18:00:00",""
"1520613","11.2744","0.0003","9.4324","0.0003","25.6466","0.0007","90","","102.205","0.002","90","","2665.73","0.13","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","ethyl (1-((4-((4-fluorobenzyl)carbamoyl)-1-methyl-2-(2-(5-methyl-1,3,4-oxadiazole-2-carboxamido) propan-2-yl)-6-oxo-1,6-dihydropyrimidin-5-yl)oxy)ethyl)","","- C25 H29 F N6 O8 -","- C25 H29 F N6 O8 -","- C100 H116 F4 N24 O32 -","4","1","","Tsou, Nancy; Shultz, C. Scott; Andreani, Teresa; Ball, Richard G.; Brunskill, Andrew; Balsells, Jaume; Cohen, Ryan D.; DaSilva, Jimmy; Li, Jing; Reamer, Robert A.; de Lera Ruiz, Manuel; Variankaval, Narayan; Varsolona, Richard J.; Yasuda, Nobuyoshi; York, Gregory","Careful Navigation of the Crystallographic Landscape of MK-8970: A Racemic Acetal Carbonate Prodrug of Raltegravir","Organic Process Research & Development","2015","19","12","1882","","10.1021/acs.oprd.5b00129","","","1.54178","CuKα","","0.0706","0.0578","","","0.1526","0.161","","","","","","1.055","","","","has coordinates","173602","2020-10-21","18:00:00",""
"1530688","20.4743","0.0012","8.7109","0.0006","22.4995","0.0014","90","","112.422","0.004","90","","3709.4","0.4","150","0.02","150","0.02","","","","","","","","5","P 1 2 1","P 2y","3","","","","- C36 H53 N3 O4 S -","- C36 H53 N3 O4 S -","- C144 H212 N12 O16 S4 -","4","2","","Martinot, Theodore A.; Austad, Brian C.; Côté, Alexandre; Depew, Kristopher M.; Genov, Daniel; Grenier, Louis; Helble, Joseph; Lescarbeau, Andre; Nair, Somarajan; Trudeau, Martin; White, Priscilla; Yu, Lin-Chen","A Design of Experiments Approach to a Robust Final Deprotection and Reactive Crystallization of IPI-926, A Novel Hedgehog Pathway Inhibitor","Organic Process Research & Development","2015","19","11","1693","","10.1021/acs.oprd.5b00214","","","1.54184","CU-Kα","","0.161","0.099","","","0.235","0.285","","","","","","1.002","","","","has coordinates","288193","2023-12-08","17:12:23",""
"1530689","21.0551","0.0006","21.0551","0.0006","13.925","0.0005","90","","90","","120","","5346.1","0.3","150","0.02","150","0.02","","","","","","","","6","P 61","P 61","169","","","","- C29 H49 Cl N2 O3 S -","- C29 H49 Cl N2 O3 S -","- C174 H294 Cl6 N12 O18 S6 -","6","1","","Martinot, Theodore A.; Austad, Brian C.; Côté, Alexandre; Depew, Kristopher M.; Genov, Daniel; Grenier, Louis; Helble, Joseph; Lescarbeau, Andre; Nair, Somarajan; Trudeau, Martin; White, Priscilla; Yu, Lin-Chen","A Design of Experiments Approach to a Robust Final Deprotection and Reactive Crystallization of IPI-926, A Novel Hedgehog Pathway Inhibitor","Organic Process Research & Development","2015","19","11","1693","","10.1021/acs.oprd.5b00214","","","1.54184","CU-Kα","","0.094","0.083","","","0.218","0.234","","","","","","1.101","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530690","7.378","0.0005","14.3067","0.001","36.57","0.003","90","","92.36","0.001","90","","3856.9","0.5","173","2","173","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C38 H60.5 Br N2 O5.25 S2 -","- C38 H60.5 Br N2 O5.25 S2 -","- C152 H242 Br4 N8 O21 S8 -","4","2","","Martinot, Theodore A.; Austad, Brian C.; Côté, Alexandre; Depew, Kristopher M.; Genov, Daniel; Grenier, Louis; Helble, Joseph; Lescarbeau, Andre; Nair, Somarajan; Trudeau, Martin; White, Priscilla; Yu, Lin-Chen","A Design of Experiments Approach to a Robust Final Deprotection and Reactive Crystallization of IPI-926, A Novel Hedgehog Pathway Inhibitor","Organic Process Research & Development","2015","19","11","1693","","10.1021/acs.oprd.5b00214","","x-ray","0.71073","MoKα","","0.1177","0.0678","","","0.1592","0.188","","","","","","0.981","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532833","8.7278","0.0003","9.6635","0.0004","46.6791","0.0018","90","","90","","90","","3937","0.3","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","dibenzylammonium (3R,6R)-6-methyl-2-oxopiperidine -3-carboxylate","","- C21 H28 N2 O4 -","- C21 H28 N2 O4 -","- C168 H224 N16 O32 -","8","2","","Chung, John Y. L.; Marcune, Benjamin; Strotman, Hallena R.; Petrova, Rositza I.; Moore, Jeffrey C.; Dormer, Peter G.","Synthesis of ((3R,6R)-6-Methylpiperidin-3-yl)methanol via Biocatalytic Transamination and Crystallization-Induced Dynamic Resolution","Organic Process Research & Development","2015","19","10","1418","","10.1021/acs.oprd.5b00259","","x-ray","1.5418","CuKα","","0.0605","0.0507","","","0.1182","0.1216","","","","","","1.043","","","","has coordinates","170096","2020-10-21","18:00:00",""
"1540389","15.929","0.003","10.828","0.002","13.718","0.003","90","","91.62","0.03","90","","2365.1","0.8","293","2","293","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C19 H24 F2 N3 Na O7 S -","- C19 H24 F2 N3 Na O7 S -","- C76 H96 F8 N12 Na4 O28 S4 -","4","1","","Jiang, Chen; Wang, Yongli; Yan, Jiaqi; Yang, Jingxiang; Xiao, Liping; Hao, Hongxun","Formation Mechanism and Phase Transformation Behaviors of Pantoprazole Sodium Heterosolvate","Organic Process Research & Development","2015","19","11","1752","","10.1021/acs.oprd.5b00243","","","0.71073","MoKα","","0.0918","0.059","","","0.1591","0.1808","","","","","","1.015","","","","has coordinates,has disorder","176428","2020-10-21","18:00:00",""