Crystallography Open Database

Information card for entry 1544482

Preview

Coordinates	1544482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 Cl N O3 S
Calculated formula	C24 H16 Cl N O3 S
SMILES	Cc1ccc(cc1)S(=O)(=O)c1c2c(cc(cc2)C#N)ccc1Oc1ccc(cc1)Cl
Title of publication	Metal-free O-H/C-H difunctionalization of phenols by o-hydroxyarylsulfonium salts in water.
Authors of publication	Chen, Dengfeng; Feng, Qingyuan; Yang, Yunqin; Cai, Xu-Min; Wang, Fei; Huang, Shenlin
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1601 - 1606
a	18.742 ± 0.002 Å
b	15.6215 ± 0.0019 Å
c	13.97 ± 0.0015 Å
α	90°
β	98.216 ± 0.004°
γ	90°
Cell volume	4048.1 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0982
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
196358 (current)	2017-05-06	cif/ Updating files of 1544481, 1544482, 1544483 Original log message: Adding full bibliography for 1544481--1544483.cif.	1544482.cif
191508	2017-02-04	cif/ Updating files of 1544481, 1544482, 1544483 Original log message: Adding full bibliography for 1544481--1544483.cif.	1544482.cif
187840	2016-11-05	cif/ Adding structures of 1544481, 1544482, 1544483 via cif-deposit CGI script.	1544482.cif