Crystallography Open Database

Information card for entry 7107556

Preview

Coordinates	7107556.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C15 H12 F3 N O3
Calculated formula	C15 H12 F3 N O3
SMILES	FC(F)(F)[C@@H](CC(=O)c1ccc2ccccc2c1)CN(=O)=O
Title of publication	Catalytic enantioselective synthesis of ?-trifluoromethyl pyrrolines
Authors of publication	Hiroyuki Kawai; Takashi Kitayama; Etsuko Tokunaga; Takashi Matsumoto; Hiroyasu Sato; Motoo Shiro; Norio Shibata
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	4067
a	5.25232 ± 0.0001 Å
b	20.3901 ± 0.0004 Å
c	12.9093 ± 0.0003 Å
α	90°
β	94.17 ± 0.007°
γ	90°
Cell volume	1378.87 ± 0.05 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
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	0.0247
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7107556.cif
180179	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/75.	7107556.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.	7107556.cif
50940	2012-04-02	../uploads/cif-deposit/cod/cif Adding structures of 7107555, 7107556 via cif-deposit CGI script.	7107556.cif