# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-27T04:58:15+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 'Organic Chemistry Frontiers') AND volume = 1 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
"1552964","11.2047","0.0016","12.2098","0.0018","13.3534","0.0017","97.661","0.01","96.853","0.008","99.139","0.009","1769","0.4","296","2","296","2","","","","","","","","3","P -1","-P 1","2","","","","- C21 H20 O3 -","- C21 H20 O3 -","- C84 H80 O12 -","4","2","","Zhang, Wen-Zhen; Shi, Ling-Long; Liu, Chuang; Yang, Xu-Tong; Wang, Yan-Bo; Luo, Yi; Lu, Xiao-Bing","Sequential carboxylation/intramolecular cyclization reaction of o-alkynyl acetophenone with CO2","Organic Chemistry Frontiers","2014","1","3","275","","10.1039/c3qo00047h","","","0.71073","MoKα","","0.0874","0.0684","","","0.2013","0.217","","","","","","1.076","","","","has coordinates","301780","2025-08-18","21:43:28",""
"1552965","8.0584","0.001","13.7851","0.0014","14.5897","0.0016","107.134","0.007","105.844","0.008","103.626","0.008","1399.1","0.3","296","2","296","2","","","","","","","","3","P -1","-P 1","2","","","","- C18 H14 O3 -","- C18 H14 O3 -","- C72 H56 O12 -","4","2","","Zhang, Wen-Zhen; Shi, Ling-Long; Liu, Chuang; Yang, Xu-Tong; Wang, Yan-Bo; Luo, Yi; Lu, Xiao-Bing","Sequential carboxylation/intramolecular cyclization reaction of o-alkynyl acetophenone with CO2","Organic Chemistry Frontiers","2014","1","3","275","","10.1039/c3qo00047h","","","0.71073","MoKα","","0.112","0.0563","","","0.1483","0.1806","","","","","","1.02","","","","has coordinates","301780","2025-08-18","21:43:28",""
"1552981","13.828","0.003","16.821","0.004","15.516","0.002","90","","90.367","0.013","90","","3609","1.3","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","{Bis-(2-phenylpyridine)}{4,4-dimethyl-2,2-dipyridylamine} iridium hexafluorophosphate","","- C34 H29 F6 Ir N5 P -","- C34 H29 F6 Ir N5 P -","- C136 H116 F24 Ir4 N20 P4 -","4","1","","Sauvageot, Elodie; Marion, Ronan; Sguerra, Fabien; Grimault, Adèle; Daniellou, Richard; Hamel, Matthieu; Gaillard, Sylvain; Renaud, Jean-Luc","Iridium(iii) dipyridylamine complexes: synthesis, characterization and catalytic activities in photoredox reactions","Organic Chemistry Frontiers","2014","1","6","639","","10.1039/c4qo00059e","","","0.71073","MoKα","","0.0484","0.0265","","","0.0649","0.0701","","","","","","1.007","","","","has coordinates","232928","2020-10-21","18:00:00",""
"1552982","9.3281","0.0006","15.4516","0.001","23.6282","0.0017","90","","92.742","0.003","90","","3401.7","0.4","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","{Bis-(1-phenylpyrazole)}{4,4-dimethyl-2,2-dipyridylamine} iridium hexafluorophosphate","","- C30 H27 F6 Ir N7 P -","- C30 H27 F6 Ir N7 P -","- C120 H108 F24 Ir4 N28 P4 -","4","1","","Sauvageot, Elodie; Marion, Ronan; Sguerra, Fabien; Grimault, Adèle; Daniellou, Richard; Hamel, Matthieu; Gaillard, Sylvain; Renaud, Jean-Luc","Iridium(iii) dipyridylamine complexes: synthesis, characterization and catalytic activities in photoredox reactions","Organic Chemistry Frontiers","2014","1","6","639","","10.1039/c4qo00059e","","","0.71073","MoKα","","0.0405","0.0311","","","0.0665","0.0691","","","","","","1.066","","","","has coordinates","232928","2020-10-21","18:00:00",""
"1552990","10.2605","0.0006","16.8131","0.0009","17.3175","0.001","101.471","0.005","103.442","0.005","99.53","0.005","2776.4","0.3","180","0.1","180","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C83 H34 Cl6 N2 O6 -","- C83 H32 Cl6 N2 O6 -","- C166 H64 Cl12 N4 O12 -","2","1","","Xu, Liang; Liang, Sisi; Gan, Liangbing","A green fullerene derivative as a fluoride ion sensor","Organic Chemistry Frontiers","2014","1","6","652","","10.1039/c4qo00111g","","","0.7107","MoKα","","0.1254","0.0992","","","0.2565","0.2844","","","","","","1.035","","","","has coordinates","232938","2020-10-21","18:00:00",""
"1552993","6.6455","0.0002","14.068","0.0005","15.4102","0.0005","90","","90","","90","","1440.68","0.08","296","2","296","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C17 H11 Cl F N O3 -","- C17 H11 Cl F N O3 -","- C68 H44 Cl4 F4 N4 O12 -","4","1","","Liu, Yun-Lin; Liao, Fu-Min; Niu, Yan-Fei; Zhao, Xiao-Li; Zhou, Jian","Highly stereoselective construction of adjacent tetrasubstituted carbon stereogenic centres via an organocatalytic Mukaiyama-aldol reaction of monofluorinated silyl enol ethers to isatins","Organic Chemistry Frontiers","2014","1","7","742","","10.1039/C4QO00126E","","","0.71073","MoKα","","0.0426","0.0315","","","0.0651","0.0712","","","","","","1.03","","","","has coordinates","301780","2025-08-18","21:43:29",""
"1552994","8.1719","0.0015","6.8476","0.0012","12.493","0.002","90","","97.076","0.007","90","","693.8","0.2","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C17 H14 F N O3 -","- C17 H14 F N O3 -","- C34 H28 F2 N2 O6 -","2","1","","Liu, Yun-Lin; Liao, Fu-Min; Niu, Yan-Fei; Zhao, Xiao-Li; Zhou, Jian","Highly stereoselective construction of adjacent tetrasubstituted carbon stereogenic centres via an organocatalytic Mukaiyama-aldol reaction of monofluorinated silyl enol ethers to isatins","Organic Chemistry Frontiers","2014","1","7","742","","10.1039/C4QO00126E","","","0.71073","MoKα","","0.1336","0.0627","","","0.1003","0.125","","","","","","1.05","","","","has coordinates","301780","2025-08-18","21:43:29",""
"1552998","8.4091","0.0007","12.2759","0.0012","24.544","0.002","90","","90","","90","","2533.7","0.4","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C34 H23 O3 P -","- C34 H23 O3 P -","- C136 H92 O12 P4 -","4","1","","Yu, Yue-Na; Xu, Ming-Hua","Design of a new series of chiral phosphite–olefin ligands and their application in asymmetric catalysis","Organic Chemistry Frontiers","2014","1","7","738","","10.1039/C4QO00135D","","","0.71073","MoKα","","0.1527","0.0864","","","0.2094","0.2292","","","","","","1.053","","","","has coordinates","301780","2025-08-18","21:43:29",""
"1553007","5.1955","0.0001","8.5856","0.0001","32.9171","0.0004","90","","90","","90","","1468.32","0.04","290","2","290","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C17 H18 N2 O -","- C17 H18 N2 O -","- C68 H72 N8 O4 -","4","1","","Wang, Yong; Xu, Jing-Kun; Gu, Yonghong; Tian, Shi-Kai","Catalytic stereospecific allylation of protected hydrazines with enantioenriched primary allylic amines","Organic Chemistry Frontiers","2014","1","7","812","","10.1039/C4QO00155A","","","1.54184","CuKα","","0.0326","0.0316","","","0.1036","0.1062","","","","","","1.077","","","","has coordinates","301780","2025-08-18","21:43:29",""
"1553017","8.8435","0.0004","13.8908","0.0007","14.179","0.0006","90","","90","","90","","1741.8","0.14","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H21 N O4 -","- C19 H21 N O4 -","- C76 H84 N4 O16 -","4","1","","Ma, Dengke; Dai, Jianxin; Qiu, Youai; Fu, Chunling; Ma, Shengming","Gram scale synthesis of 7-methoxy-O-methylmukonal, clausine-O, clausine-K, clausine-H, 7-methoxymukonal, and methyl 2-hydroxy-7-methoxy-9H-carbazole-3-carboxylate","Organic Chemistry Frontiers","2014","1","7","782","","10.1039/C4QO00163J","","","1.54184","CuKα","","0.0514","0.0425","","","0.1074","0.117","","","","","","1.094","","","","has coordinates","301780","2025-08-18","21:43:29",""
"1556394","5.8858","0.0003","9.0384","0.0004","23.4473","0.0011","91.943","0.002","92.404","0.001","99.656","0.002","1227.54","0.1","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H23 Br2 N O4 -","- C25 H23 Br2 N O4 -","- C50 H46 Br4 N2 O8 -","2","1","","Xu, Xinfang; Guo, Xin; Han, Xingchun; Yang, Liping; Hu, Wenhao","Highly diasteroselective intermolecular 1,3-dipolar cycloaddition reactions of carbonyl ylides with aldimines to afford sterically disfavored cis-oxazolidines","Organic Chemistry Frontiers","2014","1","2","181","","10.1039/c3qo00040k","","","0.71073","MoKα","","0.0711","0.051","","","0.1304","0.1452","","","","","","1.032","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556395","17.548","0.004","24.274","0.005","14.468","0.003","90","","90","","90","","6163","2","173","2","173","2","","","","","","","","3","P c c n","-P 2ab 2ac","56","","","","- C74 H72 O12 -","- C74 H72 O12 -","- C296 H288 O48 -","4","0.5","","Xia, Yu-Xiang; Xie, Tao; Han, Ying; Chen, Chuan-Feng","Triptycene-derived calix[6]arene analogues: synthesis, structure and complexation with paraquat derivatives","Organic Chemistry Frontiers","2014","1","2","140","","10.1039/c3qo00055a","","","0.71073","MoKα","","0.1395","0.1251","","","0.3265","0.3503","","","","","","1.336","","","","has coordinates,has disorder","244433","2020-10-21","18:00:00",""
"1556396","11.466","0.002","11.708","0.002","13.256","0.003","69.828","0.009","73.892","0.009","72.609","0.009","1563.5","0.5","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C68 H62 Cl6 O8 -","- C68 H62 Cl6 O8 -","- C68 H62 Cl6 O8 -","1","0.5","","Xia, Yu-Xiang; Xie, Tao; Han, Ying; Chen, Chuan-Feng","Triptycene-derived calix[6]arene analogues: synthesis, structure and complexation with paraquat derivatives","Organic Chemistry Frontiers","2014","1","2","140","","10.1039/c3qo00055a","","","0.71073","MoKα","","0.0925","0.0849","","","0.2311","0.2403","","","","","","1.028","","","","has coordinates,has disorder","301780","2025-08-18","21:43:35",""
"1556397","11.429","0.002","11.955","0.002","12.714","0.003","72.18","0.03","70.44","0.03","70.84","0.03","1508.2","0.6","173","2","173","2","","","","","","","","3","P -1","-P 1","2","","","","- C66 H60 O10 -","- C66 H60 O10 -","- C66 H60 O10 -","1","0.5","","Xia, Yu-Xiang; Xie, Tao; Han, Ying; Chen, Chuan-Feng","Triptycene-derived calix[6]arene analogues: synthesis, structure and complexation with paraquat derivatives","Organic Chemistry Frontiers","2014","1","2","140","","10.1039/c3qo00055a","","","0.71073","MoKα","","0.1111","0.0974","","","0.2766","0.2907","","","","","","1.099","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556398","11.493","0.002","11.851","0.002","12.708","0.003","71.48","0.03","71.12","0.03","72.93","0.03","1517.4","0.6","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C66 H58 Br2 Cl4 O8 -","- C66 H58 Br2 Cl4 O8 -","- C66 H58 Br2 Cl4 O8 -","1","0.5","","Xia, Yu-Xiang; Xie, Tao; Han, Ying; Chen, Chuan-Feng","Triptycene-derived calix[6]arene analogues: synthesis, structure and complexation with paraquat derivatives","Organic Chemistry Frontiers","2014","1","2","140","","10.1039/c3qo00055a","","","0.71073","MoKα","","0.11","0.092","","","0.2566","0.2809","","","","","","1.138","","","","has coordinates,has disorder","301780","2025-08-18","21:43:35",""
"1556399","21.999","0.004","19.134","0.004","33.115","0.007","90","","98.09","0.03","90","","13800","5","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C67 H57 Cl15 O8 -","- C67 H57 Cl15 O8 -","- C536 H456 Cl120 O64 -","8","2","","Xia, Yu-Xiang; Xie, Tao; Han, Ying; Chen, Chuan-Feng","Triptycene-derived calix[6]arene analogues: synthesis, structure and complexation with paraquat derivatives","Organic Chemistry Frontiers","2014","1","2","140","","10.1039/c3qo00055a","","","0.71073","MoKα","","0.1855","0.1658","","","0.3414","0.3536","","","","","","1.303","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556400","6.427","0.0007","24.105","0.002","8.3807","0.0008","90","","98.77","0.008","90","","1283.2","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H18 O2 Si -","- C10 H18 O2 Si -","- C40 H72 O8 Si4 -","4","1","","Zhang, Xiaobing; Qiu, Youai; Fu, Chunling; Ma, Shengming","Highly selective 4-alkynoic acids synthesis via iron-mediated complete inversion of stereogenic carbon centers","Organic Chemistry Frontiers","2014","1","3","247","","10.1039/c3qo00066d","","","0.71073","MoKα","","0.1246","0.1016","","","0.2706","0.2869","","","","","","1.098","","","","has coordinates,has disorder","301780","2025-08-18","21:43:35",""