Crystallography Open Database

Information card for entry 7247433

Preview

Coordinates	7247433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O3 S
Calculated formula	C16 H16 O3 S
SMILES	S(=O)(=O)(c1ccc(OC)cc1)/C=C/c1ccc(cc1)C
Title of publication	Multicomponent hydrosulfonylation of alkynes for the synthesis of vinyl sulfones
Authors of publication	Mei, Lan; Shu, Xiao-Rong; Liu, Fa-Liang; Li, Jiao-Zhe; Zhang, Jian-Feng; Tang, Keqi; Wei, Wen-Ting
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	21
Pages of publication	8820 - 8825
a	8.19 ± 0.0003 Å
b	10.9737 ± 0.0003 Å
c	16.0251 ± 0.0005 Å
α	92.841 ± 0.001°
β	98.85 ± 0.001°
γ	91.328 ± 0.001°
Cell volume	1420.66 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0973
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
287357 (current)	2023-11-06	cif/ Updating files of 7247433 Original log message: Adding full bibliography for 7247433.cif.	7247433.cif
286480	2023-09-23	cif/ Adding structures of 7247433 via cif-deposit CGI script.	7247433.cif