Crystallography Open Database

Information card for entry 7158272

Preview

Coordinates	7158272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Cl F3 O2 S2
Calculated formula	C15 H12 Cl F3 O2 S2
Title of publication	Catalyst-free <i>gem</i>-chlorosulfurization of difluoromethyl-substituted diazo compounds with disulfide and PhICl<sub>2</sub>.
Authors of publication	Li, Jiuling; Li, Bin; Chen, Juan; Jia, Xinyu; Wang, Min; Hao, Chengjun; Zheng, Xinhua; Dai, Hongmei; Hu, Wenhao
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	37
Pages of publication	8030 - 8034
a	8.7553 ± 0.0002 Å
b	6.4721 ± 0.0003 Å
c	28.2921 ± 0.001 Å
α	90°
β	97.357 ± 0.003°
γ	90°
Cell volume	1589.98 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
269771 (current)	2021-10-06	cif/ Updating files of 7158272 Original log message: Adding full bibliography for 7158272.cif.	7158272.cif
268273	2021-08-28	cif/ Adding structures of 7158272 via cif-deposit CGI script.	7158272.cif