Crystallography Open Database

Information card for entry 7110052

Preview

Coordinates	7110052.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C21 H13 Br F N O8 S2
Calculated formula	C21 H13 Br F N O8 S2
SMILES	Brc1ccc(C(=O)O[C@@H](C2(S(=O)(=O)c3c(S2(=O)=O)cccc3)F)c2cc(N(=O)=O)ccc2)cc1
Title of publication	Enantioselective monofluoromethylation of aldehydes with 2-fluoro-1,3-benzodithiole-1,1,3,3-tetraoxide catalyzed by a bifunctional cinchona alkaloid-derived thiourea-titanium complex
Authors of publication	Hai Ma; Kohei Matsuzaki; Yu-Dong Yang; Etsuko Tokunaga; Daisuke Nakane; Tomohiro Ozawa; Hideki Masuda; Norio Shibata
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	11206
a	8.3933 ± 0.0017 Å
b	10.672 ± 0.002 Å
c	13.178 ± 0.003 Å
α	90°
β	101.288 ± 0.003°
γ	90°
Cell volume	1157.6 ± 0.4 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.21
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110052.cif
180214	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/00.	7110052.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7110052.cif
90743	2013-11-18	cif/ Adding structures of 7110052 via cif-deposit CGI script.	7110052.cif