Crystallography Open Database

Information card for entry 1568416

Preview

Coordinates	1568416.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(3,5-bis(trifluoromethyl)benzyl)-6,7-dimethoxyisochromane
Formula	C20 H18 F6 O3
Calculated formula	C20 H18 F6 O3
SMILES	c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)CC1c2cc(c(cc2CCO1)OC)OC
Title of publication	Synthesis of functionalised isochromans: epoxides as aldehyde surrogates in hexafluoroisopropanol
Authors of publication	Muller, Cyprien; Horký, Filip; Vayer, Marie; Golushko, Andrei; Lebœuf, David; Moran, Joseph
Journal of publication	Chemical Science
Year of publication	2023
Journal volume	14
Journal issue	11
Pages of publication	2983 - 2989
a	8.6103 ± 0.0007 Å
b	7.9713 ± 0.0005 Å
c	27.483 ± 0.002 Å
α	90°
β	91.244 ± 0.003°
γ	90°
Cell volume	1885.9 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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	1568416.cif
282294	2023-04-04	cif/ Updating files of 1568413, 1568414, 1568415, 1568416 Original log message: Adding full bibliography for 1568413--1568416.cif.	1568416.cif
280952	2023-02-20	cif/ Adding structures of 1568413, 1568414, 1568415, 1568416 via cif-deposit CGI script.	1568416.cif