Crystallography Open Database

Information card for entry 1557384

Preview

Coordinates	1557384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 F2 O2 S
Calculated formula	C17 H18 F2 O2 S
SMILES	S(C1=C(C=C[C@H]2O[C@@](O)(c3ccccc3)C(F)(F)[C@@]12C)C)C.S(C1=C(C=C[C@@H]2O[C@](O)(c3ccccc3)C(F)(F)[C@]12C)C)C
Title of publication	Dearomatization of aryl sulfoxides: a switch between mono- and dual-difluoroalkylation
Authors of publication	Huang, Xin; Zhang, Yage; Liang, Weijian; Zhang, Qifeng; Zhan, Yaling; Kong, Lichun; Peng, Bo
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	11
Pages of publication	3048 - 3053
a	8.497 ± 0.003 Å
b	13.357 ± 0.005 Å
c	13.775 ± 0.005 Å
α	90°
β	85.689 ± 0.014°
γ	90°
Cell volume	1559 ± 1 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.2022
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
257402 (current)	2020-10-06	cif/ Updating files of 1557384, 1557385 Original log message: Adding full bibliography for 1557384--1557385.cif.	1557384.cif
250246	2020-04-05	cif/ Updating files of 1557384, 1557385 Original log message: Adding full bibliography for 1557384--1557385.cif.	1557384.cif
248475	2020-02-27	cif/ Adding structures of 1557384, 1557385 via cif-deposit CGI script.	1557384.cif