Crystallography Open Database

Information card for entry 7154159

Preview

Structure parameters

Formula	C22 H29 N O2 S2
Calculated formula	C22 H29 N O2 S2
SMILES	S(=O)(=O)(c1ccc(C)cc1)C(=C/N(C(C)C)C(C)C)/Sc1ccc(cc1)C
Title of publication	Visible light-mediated dehydrogenative β-arylsulfonylation of tertiary aliphatic amines with arylsulfonyl chlorides.
Authors of publication	Chen, Min; Huang, Zhi-Tang; Zheng, Qi-Yu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	46
Pages of publication	9337
a	15.737 ± 0.004 Å
b	14.565 ± 0.003 Å
c	20.694 ± 0.005 Å
α	90°
β	111.581 ± 0.003°
γ	90°
Cell volume	4410.7 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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 all reflections	0.0943
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.271
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7154159.cif
180327	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/41.	7154159.cif
126517	2014-11-06	cif/ Updating files of 7154159, 7154160 Original log message: Adding full bibliography for 7154159--7154160.cif.	7154159.cif
125657	2014-10-22	cif/ Adding structures of 7154159, 7154160 via cif-deposit CGI script.	7154159.cif