# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T14:31:18+01:00
# 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 'Pharmaceutics') AND volume = 15 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
"1568791","14.3522","0.0012","18.7197","0.0016","7.4273","0.0006","90","","92.155","0.003","90","","1994.1","0.3","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C9 H9 N O3 -","- C9 H9 N O3 -","- C72 H72 N8 O24 -","8","1","","Surov, Artem O.; Ramazanova, Anna G.; Voronin, Alexander P.; Drozd, Ksenia V.; Churakov, Andrei V.; Perlovich, German L.","Virtual Screening, Structural Analysis, and Formation Thermodynamics of Carbamazepine Cocrystals.","Pharmaceutics","2023","15","3","836","","10.3390/pharmaceutics15030836","","","0.71073","MoKα","","0.0634","0.0414","","","0.1033","0.1168","","","","","","1.017","","","","has coordinates","282370","2023-04-05","05:06:44",""
"1569476","13.614","0.003","4.898","0.001","17.322","0.004","90","","90.12","0.03","90","","1155.1","0.4","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H9 N3 O2 -","- C15 H9 N3 O2 -","- C60 H36 N12 O8 -","4","2","","Matveevskaya, Vladislava V.; Pavlov, Dmitry I.; Kovrizhina, Anastasia R.; Sukhikh, Taisiya S.; Sadykov, Evgeniy H.; Dorovatovskii, Pavel V.; Lazarenko, Vladimir A.; Khlebnikov, Andrei I.; Potapov, Andrei S.","Experimental and Computational Investigation of the Oxime Bond Stereochemistry in c-Jun N-terminal Kinase 3 Inhibitors 11H-Indeno[1,2-b]quinoxalin-11-one Oxime and Tryptanthrin-6-oxime","Pharmaceutics","2023","15","7","1802","","10.3390/pharmaceutics15071802","","","0.7527","synchrotron","","0.0992","0.0659","","","0.1551","0.1708","","","","","","1.029","","","","has coordinates,has disorder","285040","2023-07-06","10:44:29",""
"1569477","5.0745","0.0001","12.3974","0.0002","25.5587","0.0004","90","","92.126","0.001","90","","1606.81","0.05","92","2","92","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C20 H14 N4 O2 -","- C20 H14 N4 O2 -","- C80 H56 N16 O8 -","4","1","","Matveevskaya, Vladislava V.; Pavlov, Dmitry I.; Kovrizhina, Anastasia R.; Sukhikh, Taisiya S.; Sadykov, Evgeniy H.; Dorovatovskii, Pavel V.; Lazarenko, Vladimir A.; Khlebnikov, Andrei I.; Potapov, Andrei S.","Experimental and Computational Investigation of the Oxime Bond Stereochemistry in c-Jun N-terminal Kinase 3 Inhibitors 11H-Indeno[1,2-b]quinoxalin-11-one Oxime and Tryptanthrin-6-oxime","Pharmaceutics","2023","15","7","1802","","10.3390/pharmaceutics15071802","","","1.54178","CuKα","","0.0769","0.0464","","","0.1084","0.1251","","","","","","1.026","","","","has coordinates","285041","2023-07-06","10:45:22",""
"1569478","4.4961","0.0001","23.1804","0.0004","14.3978","0.0003","90","","98.812","0.001","90","","1482.85","0.05","150","2","150","2","","","","","","","","4","I 1 a 1","I -2ya","9","","","","- C15 H9 N3 O -","- C15 H9 N3 O -","- C60 H36 N12 O4 -","4","1","","Matveevskaya, Vladislava V.; Pavlov, Dmitry I.; Kovrizhina, Anastasia R.; Sukhikh, Taisiya S.; Sadykov, Evgeniy H.; Dorovatovskii, Pavel V.; Lazarenko, Vladimir A.; Khlebnikov, Andrei I.; Potapov, Andrei S.","Experimental and Computational Investigation of the Oxime Bond Stereochemistry in c-Jun N-terminal Kinase 3 Inhibitors 11H-Indeno[1,2-b]quinoxalin-11-one Oxime and Tryptanthrin-6-oxime","Pharmaceutics","2023","15","7","1802","","10.3390/pharmaceutics15071802","","","1.54178","CuKα","","0.0379","0.0368","","","0.1053","0.1062","","","","","","1.061","","","","has coordinates","285042","2023-07-06","10:45:52",""
"1570922","7.4256","0.0004","17.6074","0.0012","18.3241","0.0013","90","","90","","90","","2395.8","0.3","100","2","100","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C9 H13 Cl2 N3 Pd S -","- C9 H13 Cl2 N3 Pd S -","- C72 H104 Cl16 N24 Pd8 S8 -","8","1","","Fernandez-Delgado, Elena Estirado, Samuel Rodriguez, Ana B. Luna-Giles, Francisco Vinuelas-Zahinos, Emilio Espino, Javier Pariente, Jose A.","Cytotoxic Effects of New Palladium(II) Complexes with Thiazine or Thiazoline Derivative Ligands in Tumor Cell Lines","Pharmaceutics","2023","15","","696","","10.3390/pharmaceutics15020696","","","0.71073","MoKα","","0.0396","0.0335","","","0.0787","0.085","","","","","","1.084","","","","has coordinates","289701","2024-02-05","16:47:25",""
"1570923","16.317","0.003","6.7035","0.001","8.7925","0.0014","90","","95.489","0.009","90","","957.3","0.3","100","2","100","2","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C6 H7 Cl2 N3 Pd S -","- C6 H7 Cl2 N3 Pd S -","- C24 H28 Cl8 N12 Pd4 S4 -","4","0.5","","Fernandez-Delgado, Elena Estirado, Samuel Rodriguez, Ana B. Luna-Giles, Francisco Vinuelas-Zahinos, Emilio Espino, Javier Pariente, Jose A.","Cytotoxic Effects of New Palladium(II) Complexes with Thiazine or Thiazoline Derivative Ligands in Tumor Cell Lines","Pharmaceutics","2023","15","","696","","10.3390/pharmaceutics15020696","","","0.71073","MoKα","","0.0257","0.0243","","","0.0643","0.0654","","","","","","0.875","","","","has coordinates","289702","2024-02-05","16:48:44",""
"1570924","8.9806","0.0005","7.3615","0.0004","16.2772","0.001","90","","101.738","0.002","90","","1053.59","0.1","101","2","101","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C7 H9 Cl2 N3 Pd S -","- C7 H9 Cl2 N3 Pd S -","- C28 H36 Cl8 N12 Pd4 S4 -","4","1","","Fernandez-Delgado, Elena Estirado, Samuel Rodriguez, Ana B. Luna-Giles, Francisco Vinuelas-Zahinos, Emilio Espino, Javier Pariente, Jose A.","Cytotoxic Effects of New Palladium(II) Complexes with Thiazine or Thiazoline Derivative Ligands in Tumor Cell Lines","Pharmaceutics","2023","15","","696","","10.3390/pharmaceutics15020696","","","0.71073","MoKα","","0.0173","0.0161","","","0.0503","0.0513","","","","","","1.057","","","","has coordinates","289703","2024-02-05","16:49:31",""
"1570925","17.9491","0.0018","7.2963","0.0007","17.5523","0.0015","90","","91.305","0.003","90","","2298.1","0.4","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H11 Cl2 N3 Pd S -","- C8 H11 Cl2 N3 Pd S -","- C64 H88 Cl16 N24 Pd8 S8 -","8","2","","Fernandez-Delgado, Elena Estirado, Samuel Rodriguez, Ana B. Luna-Giles, Francisco Vinuelas-Zahinos, Emilio Espino, Javier Pariente, Jose A.","Cytotoxic Effects of New Palladium(II) Complexes with Thiazine or Thiazoline Derivative Ligands in Tumor Cell Lines","Pharmaceutics","2023","15","","696","","10.3390/pharmaceutics15020696","","","0.71073","MoKα","","0.086","0.059","","","0.1311","0.1411","","","","","","1.06","","","","has coordinates","289704","2024-02-05","16:50:28",""
"1570926","9.498","0.003","11.092","0.004","11.502","0.004","66.569","0.013","77.15","0.013","74.427","0.013","1061.8","0.6","100","2","100","","","","","","","","","6","P -1","-P 1","2","","","","- C21 H20 Cl2 N4 Pd S -","- C21 H20 Cl2 N4 Pd S -","- C42 H40 Cl4 N8 Pd2 S2 -","2","1","","Fernandez-Delgado, Elena Estirado, Samuel Rodriguez, Ana B. Luna-Giles, Francisco Vinuelas-Zahinos, Emilio Espino, Javier Pariente, Jose A.","Cytotoxic Effects of New Palladium(II) Complexes with Thiazine or Thiazoline Derivative Ligands in Tumor Cell Lines","Pharmaceutics","2023","15","","696","","10.3390/pharmaceutics15020696","","","0.71073","MoKα","","0.0525","0.034","","","0.0797","0.0869","","","","","","0.987","","","","has coordinates","289705","2024-02-05","16:51:24",""
"1570927","9.5024","0.0006","9.7838","0.0006","11.4434","0.0007","76.448","0.003","71.639","0.003","62.954","0.003","894.07","0.1","100","2","100","","","","","","","","","6","P -1","-P 1","2","","","","- C18 H15 Cl2 N3 Pd S -","- C18 H15 Cl2 N3 Pd S -","- C36 H30 Cl4 N6 Pd2 S2 -","2","1","","Fernandez-Delgado, Elena Estirado, Samuel Rodriguez, Ana B. Luna-Giles, Francisco Vinuelas-Zahinos, Emilio Espino, Javier Pariente, Jose A.","Cytotoxic Effects of New Palladium(II) Complexes with Thiazine or Thiazoline Derivative Ligands in Tumor Cell Lines","Pharmaceutics","2023","15","","696","","10.3390/pharmaceutics15020696","","","0.71073","MoKα","","0.0541","0.0347","","","0.0653","0.0705","","","","","","1.051","","","","has coordinates","289706","2024-02-05","16:52:48",""