# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-11T01:08:06+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 central science') AND volume = 3 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
"4516781","8.2491","0.0002","10.4883","0.0002","11.6077","0.0003","82.052","0.001","77.374","0.002","88.501","0.001","970.58","0.04","100","","100","","","","","","","","","5","P 1","P 1","1","","","","- C38 H33 Cl4 N3 O13 -","- C38 H33 Cl4 N3 O13 -","- C38 H33 Cl4 N3 O13 -","1","1","","Chu, Hang; Smith, Joel M.; Felding, Jakob; Baran, Phil S.","Scalable Synthesis of (-)-Thapsigargin.","ACS central science","2017","3","1","47","51","10.1021/acscentsci.6b00313","","x-ray","1.54178","CuKα","","0.0427","0.0425","","","0.1295","0.1299","","","","","","1.205","","","","has coordinates","301843","2025-08-21","01:58:47",""
"4516782","18.9642","0.0008","11.2161","0.0004","13.5628","0.0005","90","","90","","90","","2884.87","0.19","100","","100","","","","","","","","","4","P 21 21 2","P 2 2ab","18","CX-10-036","CX-10-036","","- C25 H33 N O8 -","- C25 H33 N O8 -","- C100 H132 N4 O32 -","4","1","","Xu, Chen; Han, Arthur; Virgil, Scott C.; Reisman, Sarah E.","Chemical Synthesis of (+)-Ryanodine and (+)-20-Deoxyspiganthine.","ACS central science","2017","3","4","278","282","10.1021/acscentsci.6b00361","","","1.54178","CuKα","","0.0824","0.0563","","","0.1375","0.1501","","","","","","1.055","","","","has coordinates","301843","2025-08-21","01:58:47",""
"4516783","8.7826","0.0004","22.1496","0.001","10.3099","0.0005","90","","109.928","0.002","90","","1885.5","0.15","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","CX-10-028","CX-10-028","","- C42 H48 B N O10 -","- C42 H48 B N O10 -","- C84 H96 B2 N2 O20 -","2","1","","Xu, Chen; Han, Arthur; Virgil, Scott C.; Reisman, Sarah E.","Chemical Synthesis of (+)-Ryanodine and (+)-20-Deoxyspiganthine.","ACS central science","2017","3","4","278","282","10.1021/acscentsci.6b00361","","","1.54178","CuKα","","0.0338","0.0311","","","0.0732","0.0747","","","","","","1.047","","","","has coordinates","301843","2025-08-21","01:58:47",""
"4516784","10.9374","0.0003","11.9604","0.0003","27.4814","0.0007","90","","90","","90","","3595","0.16","200","","200","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","CX-10-076","CX-10-076","","- C33 H57 N O12 -","- C33 H57 N O12 -","- C132 H228 N4 O48 -","4","1","","Xu, Chen; Han, Arthur; Virgil, Scott C.; Reisman, Sarah E.","Chemical Synthesis of (+)-Ryanodine and (+)-20-Deoxyspiganthine.","ACS central science","2017","3","4","278","282","10.1021/acscentsci.6b00361","","","1.54178","CuKα","","0.0411","0.0389","","","0.1064","0.1083","","","","","","1.045","","","","has coordinates","301843","2025-08-21","01:58:47",""
"4516785","20.8804","0.0007","20.8804","0.0007","11.5639","0.0005","90","","90","","120","","4366.3","0.3","100","","100","","","","","","","","","4","P 32","P 32","145","6-AH-235","6-AH-235","","- C58 H90.76 N2 O18.38 -","- C58 H90.764 N2 O18.382 -","- C174 H272.292 N6 O55.146 -","3","1","","Xu, Chen; Han, Arthur; Virgil, Scott C.; Reisman, Sarah E.","Chemical Synthesis of (+)-Ryanodine and (+)-20-Deoxyspiganthine.","ACS central science","2017","3","4","278","282","10.1021/acscentsci.6b00361","","","1.54178","CuKα","","0.0537","0.0448","","","0.1071","0.113","","","","","","1.023","","","","has coordinates","239537","2020-10-21","18:00:00",""
"4516786","3.8199","0.0017","19.117","0.009","25.488","0.012","90","","90","","90","","1861.3","1.5","123","2","123","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C27 H15 N3 O3 -","- C27 H15 N3 O3 -","- C108 H60 N12 O12 -","4","0.5","","Mamada, Masashi; Inada, Ko; Komino, Takeshi; Potscavage, Jr, William J; Nakanotani, Hajime; Adachi, Chihaya","Highly Efficient Thermally Activated Delayed Fluorescence from an Excited-State Intramolecular Proton Transfer System.","ACS central science","2017","3","7","769","777","10.1021/acscentsci.7b00183","","","0.71075","MoKα","","0.1495","0.1323","","","0.2638","0.2726","","","","","","1.335","","","","has coordinates,has disorder","301843","2025-08-21","01:58:47",""
"4516787","12.6909","0.0005","16.3914","0.001","20.9924","0.0009","81.335","0.004","76.622","0.004","80.613","0.004","4162.4","0.4","150","2","150","2","","","","","","","","6","P -1","-P 1","2","Tris(3,4,7,8-tetramethyl-1,10-phenanthroline)nickel(II) ditetraphenylborate","'Tris(3,4,7,8-tetramethyl-1,10-phenanthroline)nickel(II) ditetraphenylborate'","","- C102 H100 B2 N6 Ni O2 -","- C102 H100 B2 N6 Ni O2 -","- C204 H200 B4 N12 Ni2 O4 -","2","1","","Bunescu, Ala; Lee, Sunwoo; Li, Qian; Hartwig, John F.","Catalytic Hydroxylation of Polyethylenes.","ACS central science","2017","3","8","895","903","10.1021/acscentsci.7b00255","","","0.71073","MoKα","","0.1297","0.072","","","0.1068","0.1305","","","","","","0.954","","","","has coordinates","301843","2025-08-21","01:58:47",""
"4516788","25.102","0.002","6.0323","0.0006","28.707","0.003","90","","111.423","0.005","90","","4046.6","0.7","100","2","100","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C22 H26 O8 -","- C22 H26 O8 -","- C176 H208 O64 -","8","1","","Roach, Jeremy J.; Sasano, Yusuke; Schmid, Cullen L.; Zaidi, Saheem; Katritch, Vsevolod; Stevens, Raymond C.; Bohn, Laura M.; Shenvi, Ryan A.","Dynamic Strategic Bond Analysis Yields a Ten-Step Synthesis of 20-nor-Salvinorin A, a Potent κ-OR Agonist.","ACS central science","2017","3","12","1329","1336","10.1021/acscentsci.7b00488","","x-ray","0.71073","MoKα","K-L~3~","0.0966","0.0592","","","0.1322","0.1539","","","","","","1.014","","","","has coordinates","301843","2025-08-21","01:58:47",""
"4516789","15.183","0.0005","6.01","0.0002","36.8552","0.0013","90","","95.228","0.002","90","","3349","0.2","100","2","100","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H22 O5 -","- C16 H22 O5 -","- C128 H176 O40 -","8","2","","Roach, Jeremy J.; Sasano, Yusuke; Schmid, Cullen L.; Zaidi, Saheem; Katritch, Vsevolod; Stevens, Raymond C.; Bohn, Laura M.; Shenvi, Ryan A.","Dynamic Strategic Bond Analysis Yields a Ten-Step Synthesis of 20-nor-Salvinorin A, a Potent κ-OR Agonist.","ACS central science","2017","3","12","1329","1336","10.1021/acscentsci.7b00488","","x-ray","0.71073","MoKα","K-L~3~","0.0772","0.0544","","","0.1105","0.1197","","","","","","1.039","","","","has coordinates","301843","2025-08-21","01:58:47",""