Crystallography Open Database

Information card for entry 7159885

Preview

Coordinates	7159885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 O2 S
Calculated formula	C13 H12 O2 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)c1ccccc1
Title of publication	Generation of sulfones utilizing β-sulfinyl esters as masked aryl sulfinates under redox-neutral conditions.
Authors of publication	Zhang, Yixin; Yang, Zhu; Yang, Hongjun; Li, Xuefeng; Yang, Lu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	17
Pages of publication	3381 - 3385
a	13.0408 ± 0.0008 Å
b	7.8341 ± 0.0005 Å
c	11.5786 ± 0.0008 Å
α	90°
β	95.948 ± 0.006°
γ	90°
Cell volume	1176.54 ± 0.13 Å³
Cell temperature	295.64 ± 0.1 K
Ambient diffraction temperature	295.64 ± 0.1 K
Number of distinct elements	4
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	0.105
Residual factor for significantly intense reflections	0.0981
Weighted residual factors for significantly intense reflections	0.2493
Weighted residual factors for all reflections included in the refinement	0.2639
Goodness-of-fit parameter for all reflections included in the refinement	1.945
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291683 (current)	2024-05-05	cif/ Updating files of 7159885 Original log message: Adding full bibliography for 7159885.cif.	7159885.cif
291132	2024-04-06	cif/ Adding structures of 7159885 via cif-deposit CGI script.	7159885.cif