# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T10:52:13+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 'Chemical science (Royal Society of Chemistry : 2010)') AND volume = 2 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
"1515477","11.8193","0.0005","11.4475","0.0005","19.9444","0.0008","90","","97.77","0.003","90","","2673.7","0.2","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","MJC-4-153-M","toste38","","- C30 H25 Cl N2 O4 S -","- C30 H25 Cl N2 O4 S -","- C120 H100 Cl4 N8 O16 S4 -","4","1","","Campbell, Matthew J.; Toste, F. Dean","Enantioselective synthesis of cyclic carbamimidates via a three-component reaction of imines, terminal alkynes, and p-toluenesulfonylisocyanate using a monophosphine gold(I) catalyst().","Chemical science (Royal Society of Chemistry : 2010)","2011","2","7","1369","1378","10.1039/C1SC00160D","","","1.54178","CuKα","","0.0599","0.0467","","","0.1008","0.1061","","","","","","1.096","","","","has coordinates,has disorder","204147","2020-10-21","18:00:00",""
"1515493","6.6796","0.0004","9.2556","0.0006","31.8029","0.0019","90","","90","","90","","1966.2","0.2","120","","120","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C19 H24 Br N O6 -","- C19 H24 Br N O6 -","- C76 H96 Br4 N4 O24 -","4","1","","Bartelson, Keith J.; Singh, Ravi P.; Foxman, Bruce M.; Deng, Li","Catalytic Asymmetric [4 + 2] Additions with Aliphatic Nitroalkenes.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","10","1940","1944","10.1039/c1sc00326g","","","0.71073","MoKα","","0.0884","0.0826","","0.2147","0.2123","0.2147","","","","","","1.0277","","","","has coordinates","288252","2023-12-12","14:26:14",""
"1515535","12.7496","0.001","10.619","0.0012","22.4445","0.0018","90","","90","","90","","3038.7","0.5","173","2","173","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C17 H22 O3 -","- C17 H22 O3 -","- C136 H176 O24 -","8","1","","Parr, Brendan T.; Li, Zhanjie; Davies, Huw M. L.","Asymmetric Synthesis of Highly Functionalized Cyclopentanes by a Rhodium- and Scandium-Catalyzed Five-Step Domino Sequence.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","12","2378","2382","10.1039/C1SC00434D","","","1.54178","CuKα","","0.1217","0.0761","","","0.1951","0.2347","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515536","5.8343","0.0003","7.4644","0.0004","37.7001","0.0018","90","","90","","90","","1641.82","0.14","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C17 H21 Br O3 -","- C17 H21 Br O3 -","- C68 H84 Br4 O12 -","4","1","","Parr, Brendan T.; Li, Zhanjie; Davies, Huw M. L.","Asymmetric Synthesis of Highly Functionalized Cyclopentanes by a Rhodium- and Scandium-Catalyzed Five-Step Domino Sequence.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","12","2378","2382","10.1039/C1SC00434D","","","1.54178","CuKα","","0.0245","0.0243","","","0.0653","0.0654","","","","","","1.028","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515537","12.1533","0.0003","35.1495","0.0007","12.2922","0.0003","90","","110.684","0.001","90","","4912.5","0.2","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C18 H24 O4 -","- C18 H24 O4 -","- C216 H288 O48 -","12","3","","Parr, Brendan T.; Li, Zhanjie; Davies, Huw M. L.","Asymmetric Synthesis of Highly Functionalized Cyclopentanes by a Rhodium- and Scandium-Catalyzed Five-Step Domino Sequence.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","12","2378","2382","10.1039/C1SC00434D","","","1.54178","CuKα","","0.0976","0.0801","","","0.2275","0.2637","","","","","","1.132","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515551","15.503","0.003","13.996","0.003","10.645","0.002","90","","109.377","0.003","90","","2178.9","0.8","173","2","173","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C16 H27 Cu F6 N P S3 -","- C16 H27 Cu F6 N P S3 -","- C64 H108 Cu4 F24 N4 P4 S12 -","4","1","","Chaudhry, Aneese F.; Mandal, Subrata; Hardcastle, Kenneth I.; Fahrni, Christoph J.","High-contrast Cu(I)-selective fluorescent probes based on synergistic electronic and conformational switching.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","6","1016","1024","10.1039/C1SC00024A","","","0.71073","MoKα","","0.1615","0.0795","","","0.2037","0.2765","","","","","","1.803","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515576","18.0449","0.0004","16.5511","0.0004","5.3798","0.0001","90","","90","","90","","1606.75","0.06","100","2","100","2","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C21 H22 O2 -","- C21 H22 O2 -","- C84 H88 O8 -","4","1","","Du, Juana; Espelt, Laura Ruiz; Guzei, Ilia A.; Yoon, Tehshik P.","Photocatalytic Reductive Cyclizations of Enones: Divergent Reactivity of Photogenerated Radical and Radical Anion Intermediates.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","11","2115","2119","10.1039/C1SC00357G","","","1.54178","CuKα","","0.0292","0.0285","","","0.0786","0.0797","","","","","","1.029","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1515577","9.548","0.004","5.573","0.002","13.512","0.005","90","","102.084","0.006","90","","703.1","0.5","200","2","200","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C13 H18 F3 N O4 -","- C13 H18 F3 N O4 -","- C26 H36 F6 N2 O8 -","2","1","","Royzen, Maksim; Taylor, Michael T.; Deangelis, Andrew; Fox, Joseph M.","Total Synthesis of Hyacinthacine A2: Stereocontrolled 5-aza-cyclooctene Photoisomerization and Transannular Hydroamination with Planar-to-Point Chirality Transfer.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","11","2162","2165","10.1039/C1SC00442E","","","0.71073","MoKα","","0.0409","0.0376","","","0.099","0.1025","","","","","","1.041","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515607","9.7467","0.0002","14.1261","0.0003","20.0486","0.0004","90","","95.845","0.001","90","","2746","0.1","93","2","93","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C30 H38 O4 Si -","- C30 H38 O4 Si -","- C120 H152 O16 Si4 -","4","2","","Dermenci, Alpay; Selig, Philipp S.; Domaoal, Robert A.; Spasov, Krasimir A.; Anderson, Karen S.; Miller, Scott J.","Quasi-Biomimetic Ring Contraction Catalyzed by a Cysteine-Based Nucleophile: Total Synthesis of Sch-642305, Some Analogs and their Putative anti-HIV Activities.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","8","1568","","10.1039/C1SC00221J","","","1.54187","CuKα","","0.0863","0.0779","","","0.2133","0.2246","","","","","","1.112","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515608","7.2838","0.0007","9.555","0.0009","19.3652","0.0019","90","","90","","90","","1347.8","0.2","223.1","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C14 H20 O4 -","- C14 H20 O4 -","- C56 H80 O16 -","4","1","","Dermenci, Alpay; Selig, Philipp S.; Domaoal, Robert A.; Spasov, Krasimir A.; Anderson, Karen S.; Miller, Scott J.","Quasi-Biomimetic Ring Contraction Catalyzed by a Cysteine-Based Nucleophile: Total Synthesis of Sch-642305, Some Analogs and their Putative anti-HIV Activities.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","8","1568","","10.1039/C1SC00221J","","","0.71075","MoKα","","","0.0606","","","","0.1412","","","","","","1.076","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1515609","12.956","0.002","8.4492","0.0015","11.2977","0.002","90","","90.405","0.004","90","","1236.7","0.4","223.1","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C13 H18 O3 -","- C13 H18 O3 -","- C52 H72 O12 -","4","1","","Dermenci, Alpay; Selig, Philipp S.; Domaoal, Robert A.; Spasov, Krasimir A.; Anderson, Karen S.; Miller, Scott J.","Quasi-Biomimetic Ring Contraction Catalyzed by a Cysteine-Based Nucleophile: Total Synthesis of Sch-642305, Some Analogs and their Putative anti-HIV Activities.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","8","1568","","10.1039/C1SC00221J","","","0.71075","MoKα","","","0.0665","","","","0.1613","","","","","","1.066","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1515610","6.16325","0.00011","11.2731","0.0002","18.7642","0.0013","90","","90","","90","","1303.72","0.1","93","","93","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C14 H22 O4 -","- C14 H22 O4 -","- C56 H88 O16 -","4","1","","Dermenci, Alpay; Selig, Philipp S.; Domaoal, Robert A.; Spasov, Krasimir A.; Anderson, Karen S.; Miller, Scott J.","Quasi-Biomimetic Ring Contraction Catalyzed by a Cysteine-Based Nucleophile: Total Synthesis of Sch-642305, Some Analogs and their Putative anti-HIV Activities.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","8","1568","","10.1039/C1SC00221J","","","1.54187","CuKα","","","0.0336","","","","0.0832","","","","","","1.055","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515611","6.14187","0.00012","11.3932","0.0002","18.2633","0.0004","90","","90","","90","","1277.98","0.04","93.1","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C14 H20 O4 -","- C14 H20 O4 -","- C56 H80 O16 -","4","1","","Dermenci, Alpay; Selig, Philipp S.; Domaoal, Robert A.; Spasov, Krasimir A.; Anderson, Karen S.; Miller, Scott J.","Quasi-Biomimetic Ring Contraction Catalyzed by a Cysteine-Based Nucleophile: Total Synthesis of Sch-642305, Some Analogs and their Putative anti-HIV Activities.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","8","1568","","10.1039/C1SC00221J","","","1.54187","CuKα","","","0.0378","","","","0.0987","","","","","","1.086","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1515646","8.3338","0.0007","25.68","0.002","15.2004","0.0012","90","","90","","90","","3253.1","0.5","100","2","100","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C33.25 H37.25 Cl1.5 N2 O4 Si -","- C33 H37 Cl N2 O4 Si -","- C132 H148 Cl4 N8 O16 Si4 -","4","1","","Kummer, David A.; Li, Derun; Dion, Amelie; Myers, Andrew G.","A practical, convergent route to the key precursor to the tetracycline antibiotics.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","9","1710","1718","10.1039/C1SC00303H","","","0.71073","MoKα","","0.0927","0.0605","","","0.148","0.1668","","","","","","1.063","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1515647","8.4645","0.0018","9.265","0.002","13.88","0.003","101.3","0.015","98.534","0.014","106.22","0.014","1000.8","0.4","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C20 H18 N2 O4 -","- C20 H18 N2 O4 -","- C40 H36 N4 O8 -","2","1","","Kummer, David A.; Li, Derun; Dion, Amelie; Myers, Andrew G.","A practical, convergent route to the key precursor to the tetracycline antibiotics.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","9","1710","1718","10.1039/C1SC00303H","","","0.71073","MoKα","","0.1916","0.0895","","","0.1646","0.1873","","","","","","1","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1515648","6.4713","0.0002","12.2439","0.0003","21.5133","0.0006","90","","90","","90","","1704.58","0.08","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C20 H20 N2 O4 -","- C20 H20 N2 O4 -","- C80 H80 N8 O16 -","4","1","","Kummer, David A.; Li, Derun; Dion, Amelie; Myers, Andrew G.","A practical, convergent route to the key precursor to the tetracycline antibiotics.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","9","1710","1718","10.1039/C1SC00303H","","","1.54178","CuKα","","0.0257","0.0256","","","0.0695","0.0696","","","","","","1.084","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515650","11.2346","0.0002","7.9046","0.0002","14.0597","0.0003","90","","94.892","0.001","90","","1244.02","0.05","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C27 H22 Cl N O5 S2 -","- C27 H22 Cl N O5 S2 -","- C54 H44 Cl2 N2 O10 S4 -","2","1","","Atienza, Roxanne L.; Roth, Howard S.; Scheidt, Karl A.","N-heterocyclic carbene-catalyzed rearrangements of vinyl sulfones.","Chemical science (Royal Society of Chemistry : 2010)","2011","2","9","1772","1776","10.1039/C1SC00194A","","","0.71073","MoKα","","0.0634","0.0404","","","0.0764","0.0947","","","","","","0.9","","","","has coordinates","176729","2020-10-21","18:00:00",""