Crystallography Open Database

Information card for entry 1568331

Preview

Coordinates	1568331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O5
Calculated formula	C20 H19 N O5
SMILES	O=C1C[C@H](c2ccccc2)CC(=O)OCC[C@H]1c1c(N(=O)=O)cccc1
Title of publication	Organocatalyzed enantio- and diastereoselective isomerization of prochiral 1,3-cyclohexanediones into nonalactones bearing distant stereocenters
Authors of publication	d’Aleman, Antoine; Gayraud, Oscar; Fressigné, Catherine; Petit, Emilie; Bailly, Laetitia; Maddaluno, Jacques; De Paolis, Michaël
Journal of publication	Chemical Science
Year of publication	2023
Journal volume	14
Journal issue	8
Pages of publication	2107 - 2113
a	14.8529 ± 0.0012 Å
b	20.5937 ± 0.0018 Å
c	5.5853 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1708.4 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.0378
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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	1568331.cif
281348	2023-03-04	cif/ Updating files of 1568331 Original log message: Adding full bibliography for 1568331.cif.	1568331.cif
280641	2023-01-28	cif/ Adding structures of 1568331 via cif-deposit CGI script.	1568331.cif