Crystallography Open Database

Information card for entry 7159039

Preview

Coordinates	7159039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 F2 N O3 S
Calculated formula	C13 H11 F2 N O3 S
SMILES	s1c(C(=O)C(F)(F)[C@](O)(C)c2n(=O)cccc2)ccc1
Title of publication	A Cu-BOX catalysed enantioselective Mukaiyama-aldol reaction with difluorinated silyl enol ethers and acylpyridine N-oxides
Authors of publication	Sanz-Marco, Amparo; Esperilla, Daniel; Montesinos-Magraner, Marc; Vila, Carlos; Muñoz, M. Carmen; Pedro, José R.; Blay, Gonzalo
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2023
Journal volume	21
Journal issue	2
Pages of publication	345 - 350
a	8.1283 ± 0.0004 Å
b	10.6899 ± 0.0006 Å
c	15.0823 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1310.51 ± 0.12 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282621 (current)	2023-04-13	cod/ (saulius@tasmanijos-velnias) Fixing incorrectly parsed author names: codslave 'select file from data where authors like "%\|%"' -NB \| codid2file \| xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; if ! [ -f $MRK ]; then ( set -x; crossref-get-biblio --doi $DOI > $MRK ) fi; head -v $MRK' codslave 'select file from data where authors like "%\|%"' -NB \| codid2file \| xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; set -x; cif_filter --use-all-datablocks --biblio $MRK --fold-title --add-cif-header {} {} \| sponge {}' Commands and program versions: saulius@tasmanijos-velnias restore-biblio/ $ type codslave codslave is aliased to `mysql -u cod_reader -h sql.crystallography.net cod -e' saulius@tasmanijos-velnias restore-biblio/ $ type codid2file codid2file is /home/saulius/scripts/codid2file saulius@tasmanijos-velnias restore-biblio/ $ type cif_filter cif_filter is hashed (/usr/bin/cif_filter) saulius@tasmanijos-velnias restore-biblio/ $ cif_filter --version cod-tools version 2.10	7159039.cif
281575	2023-03-04	cif/ Updating files of 7159039 Original log message: Adding full bibliography for 7159039.cif.	7159039.cif
279828	2022-12-10	cif/ Adding structures of 7159039 via cif-deposit CGI script.	7159039.cif