Crystallography Open Database

Information card for entry 7158209

Preview

Coordinates	7158209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 F2 N O S2
Calculated formula	C15 H11 F2 N O S2
SMILES	s1c2ccccc2nc1SC(F)(F)c1ccc(OC)cc1
Title of publication	Metal-free, oxidative decarboxylation of aryldifluoroacetic acid with the formation of the ArS-CF<sub>2</sub> bond.
Authors of publication	Zhang, Yifang; Wang, Qian; Peng, Yi; Gong, Haiying; Chen, Hua; Deng, Hongmei; Hao, Jian; Wan, Wen
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	32
Pages of publication	7024 - 7030
a	5.8983 ± 0.0001 Å
b	15.4491 ± 0.0002 Å
c	15.8136 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1440.99 ± 0.04 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	303 ± 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	0.0292
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268925 (current)	2021-09-06	cif/ Updating files of 7158209 Original log message: Adding full bibliography for 7158209.cif.	7158209.cif
267850	2021-07-31	cif/ Adding structures of 7158209 via cif-deposit CGI script.	7158209.cif