# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-27T17:03:47+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 'Chemical research in toxicology') 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
"1505000","16.0664","0.0016","37.184","0.004","9.0903","0.0009","90","","90","","90","","5430.7","1","173","2","173","2","","","","","","","","4","F d d 2","F 2 -2d","43","","","","- C12 H13 N5 O2 -","- C12 H13 N5 O2 -","- C192 H208 N80 O32 -","16","1","","Loeppky, Richard N.; Shi, Jianzheng; Barnes, Charles L.; Geddam, Sailaja","A diazonium ion cascade from the nitrosation of tolazoline, an imidazoline-containing drug.","Chemical research in toxicology","2008","21","2","295","307","10.1021/tx700317g","","","0.71073","MoKα","","0.0322","0.0292","","","0.0773","0.0792","","","","","","1.041","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505001","8.9232","0.0006","10.3244","0.0007","12.4802","0.0008","90","","90","","90","","1149.76","0.13","173","2","173","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C10 H12 Br N3 O -","- C10 H12 Br N3 O -","- C40 H48 Br4 N12 O4 -","4","1","","Loeppky, Richard N.; Shi, Jianzheng; Barnes, Charles L.; Geddam, Sailaja","A diazonium ion cascade from the nitrosation of tolazoline, an imidazoline-containing drug.","Chemical research in toxicology","2008","21","2","295","307","10.1021/tx700317g","","","0.71073","MoKα","","0.0313","0.0238","","","0.0565","0.0588","","","","","","1.014","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505002","8.9484","0.0016","13.398","0.002","14.421","0.003","90","","90","","90","","1728.9","0.5","173","2","173","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C18 H16 N4 O3 -","- C18 H16 N4 O3 -","- C72 H64 N16 O12 -","4","1","","Loeppky, Richard N.; Shi, Jianzheng; Barnes, Charles L.; Geddam, Sailaja","A diazonium ion cascade from the nitrosation of tolazoline, an imidazoline-containing drug.","Chemical research in toxicology","2008","21","2","295","307","10.1021/tx700317g","","","0.7107","MoKα","","0.0399","0.0338","","","0.0776","0.0801","","","","","","1.026","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505003","6.6394","0.0005","9.5228","0.0007","14.3291","0.0011","87.782","0.001","89.977","0.001","89.763","0.001","905.28","0.12","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C10 H9 N O3 -","- C10 H9 N O3 -","- C40 H36 N4 O12 -","4","2","","Loeppky, Richard N.; Shi, Jianzheng; Barnes, Charles L.; Geddam, Sailaja","A diazonium ion cascade from the nitrosation of tolazoline, an imidazoline-containing drug.","Chemical research in toxicology","2008","21","2","295","307","10.1021/tx700317g","","","0.71073","MoKα","","0.1193","0.0514","","","0.1202","0.1404","","","","","","0.898","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505004","10.3423","0.0008","18.611","0.0014","4.9272","0.0004","90","","96.216","0.001","90","","942.81","0.13","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H13 N O2 -","- C10 H13 N O2 -","- C40 H52 N4 O8 -","4","1","","Loeppky, Richard N.; Shi, Jianzheng","N-nitrosotolazoline: decomposition studies of a typical N-nitrosoimidazoline.","Chemical research in toxicology","2008","21","2","308","318","10.1021/tx700318k","","","0.71073","MoKα","","0.0466","0.0376","","","0.0919","0.0965","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506791","6.1214","0.0007","10.1587","0.0012","31.893","0.004","90","","90","","90","","1983.3","0.4","90","2","90","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","(1S trans, αR)","","","- C21 H19 Cl2 N O3 -","- C21 H19 Cl2 N O3 -","- C84 H76 Cl8 N4 O12 -","4","1","","Huang, Huazhang; Stok, Jeanette E.; Stoutamire, Donald W.; Gee, Shirley J.; Hammock, Bruce D.","Development of optically pure pyrethroid-like fluorescent substrates for carboxylesterases.","Chemical research in toxicology","2005","18","3","516","527","10.1021/tx049773h","","","0.71073","MoKα","","0.0284","0.0254","","","0.0626","0.065","","","","","","1.069","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506792","6.1223","0.0008","10.1589","0.0013","31.893","0.004","90","","90","","90","","1983.6","0.4","90","2","90","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","(1R trans, αS)","","","- C21 H19 Cl2 N O3 -","- C21 H19 Cl2 N O3 -","- C84 H76 Cl8 N4 O12 -","4","1","","Huang, Huazhang; Stok, Jeanette E.; Stoutamire, Donald W.; Gee, Shirley J.; Hammock, Bruce D.","Development of optically pure pyrethroid-like fluorescent substrates for carboxylesterases.","Chemical research in toxicology","2005","18","3","516","527","10.1021/tx049773h","","","0.71073","MoKα","","0.0303","0.027","","","0.0674","0.0701","","","","","","1.037","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506793","5.7009","0.0006","18.4406","0.0019","19.793","0.002","90","","90","","90","","2080.8","0.4","90","2","90","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","2R,αS","","","- C24 H22 Cl N O3 -","- C24 H22 Cl N O3 -","- C96 H88 Cl4 N4 O12 -","4","1","","Huang, Huazhang; Stok, Jeanette E.; Stoutamire, Donald W.; Gee, Shirley J.; Hammock, Bruce D.","Development of optically pure pyrethroid-like fluorescent substrates for carboxylesterases.","Chemical research in toxicology","2005","18","3","516","527","10.1021/tx049773h","","","0.71073","MoKα","","0.0432","0.0322","","","0.0725","0.0802","","","","","","1.064","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507754","9.8113","0.001","10.3682","0.0012","14.2027","0.0018","90","","104.05","0.004","90","","1401.6","0.3","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","7-ethynylcoumarin","","","- C18 H12 O2 -","- C18 H12 O2 -","- C72 H48 O8 -","4","1","","Liu, Jiawang; Nguyen, Thong T.; Dupart, Patrick S.; Sridhar, Jayalakshmi; Zhang, Xiaoyi; Zhu, Naijue; Stevens, Cheryl L Klein; Foroozesh, Maryam","7-Ethynylcoumarins: Selective Inhibitors of Human Cytochrome P450s 1A1 and 1A2.","Chemical research in toxicology","2012","25","5","1047","1057","10.1021/tx300023p","","","0.71073","MoKα","","0.0622","0.0396","","","0.1078","0.123","","","","","","1.022","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508815","5.3129","0.0002","9.094","0.0003","16.9173","0.0005","90","","90","","90","","817.37","0.05","130","0.2","130","0.2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 O4 Se -","- C6 H12 O4 Se -","- C24 H48 O16 Se4 -","4","1","","Storkey, Corin; Pattison, David I.; White, Jonathan M.; Schiesser, Carl H.; Davies, Michael J.","Preventing protein oxidation with sugars: scavenging of hypohalous acids by 5-selenopyranose and 4-selenofuranose derivatives.","Chemical research in toxicology","2012","25","11","2589","2599","10.1021/tx3003593","","","1.5418","CuKα","","0.0247","0.0247","","","0.065","0.065","","","","","","1.119","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1512241","8.1965","0.0016","14.197","0.003","21.934","0.004","90","","90","","90","","2552.4","0.9","298","2","298","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C30 H25 N O11 -","- C30 H25 N O11 -","- C120 H100 N4 O44 -","4","1","","Liu, Ling-Li; He, Li-Sheng; Xu, Ying; Han, Zhuang; Li, Yong-Xin; Zhong, Jia-Liang; Guo, Xian-Rong; Zhang, Xi-Xiang; Ko, Kam Ming; Qian, Pei-Yuan","Caspase-3-Dependent Apoptosis of Citreamicin ε-Induced HeLa Cells Is Associated with Reactive Oxygen Species Generation","Chemical Research in Toxicology","2013","26","7","1055","","10.1021/tx4000304","","","1.54178","CuKα","","0.0815","0.0471","","","0.1106","0.1308","","","","","","1.006","","","","has coordinates","287926","2023-12-01","07:54:24",""