# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-08T03:58:47+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 'ACS combinatorial science') AND volume = 17 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
"4512423","15.516","0.0016","7.516","0.0008","12.331","0.0012","90","","92.523","0.001","90","","1436.6","0.3","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H15 N O2 -","- C18 H15 N O2 -","- C72 H60 N4 O8 -","4","1","","Fu, Lei; Feng, Xian; Wang, Jian-Jun; Xun, Zhan; Hu, Jun-Die; Zhang, Juan-Juan; Zhao, Yan-Wei; Huang, Zhi-Bin; Shi, Da-Qing","Efficient synthesis and evaluation of antitumor activities of novel functionalized 1,8-naphthyridine derivatives.","ACS combinatorial science","2015","17","1","24","31","10.1021/co500120b","","","0.71073","MoKα","","0.1259","0.0488","","","0.09","0.1047","","","","","","1.008","","","","has coordinates","301843","2025-08-21","01:58:38",""
"4512424","12.9044","0.0009","12.0994","0.0005","17.6179","0.001","90","","110.508","0.007","90","","2576.4","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C29 H33 N O4 -","- C29 H33 N O4 -","- C116 H132 N4 O16 -","4","1","","Fu, Lei; Feng, Xian; Wang, Jian-Jun; Xun, Zhan; Hu, Jun-Die; Zhang, Juan-Juan; Zhao, Yan-Wei; Huang, Zhi-Bin; Shi, Da-Qing","Efficient synthesis and evaluation of antitumor activities of novel functionalized 1,8-naphthyridine derivatives.","ACS combinatorial science","2015","17","1","24","31","10.1021/co500120b","","","0.71073","MoKα","","0.0636","0.0456","","","0.1073","0.1167","","","","","","1.022","","","","has coordinates","301843","2025-08-21","01:58:38",""
"4512591","16.1623","0.0009","17.5366","0.0011","13.8202","0.0008","90","","90","","90","","3917.1","0.4","100","2","100","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C22 H25 N4 O2 -","- C22 H24 N4 O2 -","- C176 H192 N32 O16 -","8","1","","Selvaraju, Manikandan; Sun, Chung-Ming","Unprecedented one-pot chemocontrolled entry to thioxoimidazolidinones and aminoimidazolones: synthesis of kinase inhibitor leucettamine B.","ACS combinatorial science","2015","17","3","182","189","10.1021/co500152s","","","0.71073","MoKα","","0.1011","0.0624","","","0.135","0.1773","","","","","","1.142","","","","has coordinates","179672","2020-10-21","18:00:00",""
"4512592","13.1619","0.0006","11.2406","0.0004","25.1656","0.0012","90","","101.799","0.002","90","","3644.5","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H27 N3 O S -","- C18 H27 N3 O S -","- C144 H216 N24 O8 S8 -","8","2","","Selvaraju, Manikandan; Sun, Chung-Ming","Unprecedented one-pot chemocontrolled entry to thioxoimidazolidinones and aminoimidazolones: synthesis of kinase inhibitor leucettamine B.","ACS combinatorial science","2015","17","3","182","189","10.1021/co500152s","","","0.71073","MoKα","","0.0838","0.0458","","","0.1287","0.1678","","","","","","1.064","","","","has coordinates","301843","2025-08-21","01:58:38",""
"4512676","6.9859","0.0003","8.9912","0.0004","15.1002","0.0007","73.049","0.002","81.912","0.002","82.561","0.002","894.31","0.07","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C17 H20 Br N3 O3 S -","- C17 H20 Br N3 O3 S -","- C34 H40 Br2 N6 O6 S2 -","2","1","","Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen","Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.","ACS combinatorial science","2015","17","3","202","207","10.1021/co500165a","","","0.71073","MoKα","","0.0226","0.0201","","","0.0566","0.0576","","","","","","1.102","","","","has coordinates","301843","2025-08-21","01:58:38",""
"4512677","9.3579","0.0002","13.4701","0.0003","14.2923","0.0004","88.8035","0.0012","81.1389","0.0012","78.233","0.0013","1742.56","0.07","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C20 H18 N2 O4 S -","- C20 H18 N2 O4 S -","- C80 H72 N8 O16 S4 -","4","2","","Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen","Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.","ACS combinatorial science","2015","17","3","202","207","10.1021/co500165a","","","0.71073","MoKα","","0.0457","0.034","","","0.0921","0.1005","","","","","","1.042","","","","has coordinates","301843","2025-08-21","01:58:38",""
"4512678","10.3503","0.0006","21.2485","0.0012","7.497","0.0004","90","","92.7326","0.0017","90","","1646.93","0.16","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H21 N3 O4 -","- C18 H21 N3 O4 -","- C72 H84 N12 O16 -","4","1","","Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen","Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.","ACS combinatorial science","2015","17","3","202","207","10.1021/co500165a","","","0.71073","MoKα","","0.067","0.0444","","","0.1083","0.1215","","","","","","1.02","","","","has coordinates,has disorder","301843","2025-08-21","01:58:38",""
"4512679","10.8848","0.0003","9.6003","0.0002","14.2172","0.0004","90","","108.411","0.0011","90","","1409.62","0.06","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H16 N2 O4 S -","- C14 H16 N2 O4 S -","- C56 H64 N8 O16 S4 -","4","1","","Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen","Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.","ACS combinatorial science","2015","17","3","202","207","10.1021/co500165a","","","0.71073","MoKα","","0.03","0.0268","","","0.0776","0.0801","","","","","","1.093","","","","has coordinates","301843","2025-08-21","01:58:38",""
"4512680","7.2339","0.0005","15.6981","0.0011","20.0319","0.0014","73.025","0.002","83.3904","0.0019","83.999","0.002","2155.2","0.3","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C21 H28 N4 O6 -","- C21 H28 N4 O6 -","- C84 H112 N16 O24 -","4","2","","Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen","Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.","ACS combinatorial science","2015","17","3","202","207","10.1021/co500165a","","","0.71073","MoKα","","0.0878","0.0599","","","0.1363","0.1497","","","","","","1.062","","","","has coordinates,has disorder","301843","2025-08-21","01:58:38",""
"4512681","18.2043","0.0008","38.6789","0.0017","8.0104","0.0004","90","","90","","90","","5640.3","0.4","120","2","120","2","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C14 H16 N2 O4 S -","- C14 H16 N2 O4 S -","- C224 H256 N32 O64 S16 -","16","1","","Kröger, Denis; Schlüter, Torben; Fischer, Malte; Geibel, Irina; Martens, Jürgen","Three-Component Reaction toward Polyannulated Quinazolinones, Benzoxazinones, and Benzothiazinones.","ACS combinatorial science","2015","17","3","202","207","10.1021/co500165a","","","0.71073","MoKα","","0.0358","0.0331","","","0.0844","0.0858","","","","","","1.094","","","","has coordinates,has disorder","301843","2025-08-21","01:58:38",""
"4513557","10.515","0.003","13.418","0.004","22.349","0.006","90","","94.899","0.004","90","","3141.7","1.5","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C40 H36 N2 O4 -","- C40 H36 N2 O4 -","- C160 H144 N8 O16 -","4","1","","Mondal, Animesh; Mukhopadhyay, Chhanda","FeCl3-Catalyzed Combinatorial Synthesis of Functionalized Spiro[Indolo-3,10'-indeno [1,2-b]quinolin]-trione Derivatives.","ACS combinatorial science","2015","17","7","404","408","10.1021/acscombsci.5b00038","","","0.71073","MoKα","","0.1093","0.0608","","","0.151","0.1819","","","","","","1.078","","","","has coordinates","176428","2020-10-21","18:00:00",""
"4513558","35.945","0.005","7.1685","0.001","24.167","0.003","90","","130.561","0.002","90","","4730.9","1.1","571","2","571","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(1S,2R,3aS,4R,9aR)-ethyl 4-(tert-butyldimethylsilyloxy)-2-hydroxy-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalene-1-carboxylate","","- C23 H36 O5 Si -","- C23 H36 O5 Si -","- C184 H288 O40 Si8 -","8","1","","Chamakuri, Srinivas; Jogula, Srinvas; Arya, Prabhat","Regio- and Stereocontrolled Dieckmann Approach to Treprostinil-Inspired, Polycyclic Scaffold For Building Macrocyclic Diversity.","ACS combinatorial science","2015","17","8","437","441","10.1021/acscombsci.5b00076","","","0.71073","MoKα","","0.0943","0.062","","","0.157","0.1771","","","","","","1.045","","","","has coordinates","301843","2025-08-21","01:58:41",""
"4513559","4.1385","0.0004","17.8868","0.0019","20.726","0.003","90","","90","","90","","1534.2","0.3","171","","171","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-(4-Bromophenyl)indolizino[3,2-c]quinoline","","- C21 H13 Br N2 -","- C21 H13 Br N2 -","- C84 H52 Br4 N8 -","4","1","","Park, Sujin; Kwon, Dah In; Lee, Jeeyeon; Kim, Ikyon","When Indolizine Meets Quinoline: Diversity-Oriented Synthesis of New Polyheterocycles and Their Optical Properties.","ACS combinatorial science","2015","17","8","459","469","10.1021/acscombsci.5b00031","","","1.54178","CuKα","","0.1241","0.0951","","","0.2494","0.2696","","","","","","1.25","","","","has coordinates","301843","2025-08-21","01:58:41",""
"4513621","10.983","0.003","11.817","0.003","18.748","0.006","75.62","0.006","87.482","0.007","64.662","0.006","2124.8","1.1","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H21 N3 O4 -","- C26 H21 N3 O4 -","- C104 H84 N12 O16 -","4","2","","Lee, Chia-Hsin; Wu, Wen-Chun; Dangate, Prasad S.; Shen, Li-Ching; Chung, Wen-Sheng; Sun, Chung-Ming","Skeletally Diverse Synthesis of Innovative [2,1-c]-1,4-Oxazepine and [1,4]-Quinoxaline Systems.","ACS combinatorial science","2015","17","10","623","630","10.1021/acscombsci.5b00093","","","0.71073","MoKα","","0.0631","0.0423","","","0.0961","0.1071","","","","","","1.02","","","","has coordinates","301843","2025-08-21","01:58:41",""
"4513622","8.1145","0.0012","14.457","0.002","15.454","0.003","69.4","0.004","79.555","0.004","83.787","0.004","1666.9","0.5","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C37 H39 N5 O8 -","- C37 H39 N5 O8 -","- C74 H78 N10 O16 -","2","1","","Lee, Chia-Hsin; Wu, Wen-Chun; Dangate, Prasad S.; Shen, Li-Ching; Chung, Wen-Sheng; Sun, Chung-Ming","Skeletally Diverse Synthesis of Innovative [2,1-c]-1,4-Oxazepine and [1,4]-Quinoxaline Systems.","ACS combinatorial science","2015","17","10","623","630","10.1021/acscombsci.5b00093","","","0.71073","MoKα","","0.1073","0.0605","","","0.1174","0.1356","","","","","","1.018","","","","has coordinates","301843","2025-08-21","01:58:41",""
"4513719","16.054","0.003","5.3498","0.0006","20.105","0.003","90","","106.442","0.015","90","","1656.1","0.5","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H20 O2 S -","- C19 H20 O2 S -","- C76 H80 O8 S4 -","4","1","","Dar, Ajaz A.; Enjamuri, Nagasuresh; Shadab, Md; Ali, Nahid; Khan, Abu T.","Synthesis of Unsymmetrical Sulfides and Their Oxidation to Sulfones to Discover Potent Antileishmanial Agents.","ACS combinatorial science","2015","17","11","671","681","10.1021/acscombsci.5b00044","","","","","","0.27","","","","","","","","","","","","","","","has coordinates","301843","2025-08-21","01:58:41",""
"4513720","5.446","0.0004","16.8784","0.0017","19.1283","0.0014","90","","91.083","0.007","90","","1758","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H20 O4 S -","- C19 H20 O4 S -","- C76 H80 O16 S4 -","4","1","","Dar, Ajaz A.; Enjamuri, Nagasuresh; Shadab, Md; Ali, Nahid; Khan, Abu T.","Synthesis of Unsymmetrical Sulfides and Their Oxidation to Sulfones to Discover Potent Antileishmanial Agents.","ACS combinatorial science","2015","17","11","671","681","10.1021/acscombsci.5b00044","","","0.71073","MoKα","","0.1683","0.073","","","0.0999","0.1413","","","","","","1.049","","","","has coordinates","301843","2025-08-21","01:58:41",""
"4513721","5.614","0.002","32.096","0.012","11.011","0.002","90","","101.47","0.03","90","","1944.4","1.1","293","2","293","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C23 H20 O4 S -","- C23 H20 O4 S -","- C92 H80 O16 S4 -","4","1","","Dar, Ajaz A.; Enjamuri, Nagasuresh; Shadab, Md; Ali, Nahid; Khan, Abu T.","Synthesis of Unsymmetrical Sulfides and Their Oxidation to Sulfones to Discover Potent Antileishmanial Agents.","ACS combinatorial science","2015","17","11","671","681","10.1021/acscombsci.5b00044","","","0.71073","MoKα","","0.0974","0.0671","","","0.1422","0.1654","","","","","","1.05","","","","has coordinates","301843","2025-08-21","01:58:41",""
"4513722","5.5396","0.0007","10.8167","0.0013","17.091","0.002","72.01","0.006","81.369","0.006","78.119","0.006","949","0.2","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H20 O2 S -","- C23 H20 O2 S -","- C46 H40 O4 S2 -","2","1","","Dar, Ajaz A.; Enjamuri, Nagasuresh; Shadab, Md; Ali, Nahid; Khan, Abu T.","Synthesis of Unsymmetrical Sulfides and Their Oxidation to Sulfones to Discover Potent Antileishmanial Agents.","ACS combinatorial science","2015","17","11","671","681","10.1021/acscombsci.5b00044","","","0.71073","MoKα","","0.1117","0.0703","","","0.2114","0.2258","","","","","","1.007","","","","has coordinates","301843","2025-08-21","01:58:41",""