Crystallography Open Database

Information card for entry 1544481

Preview

Coordinates	1544481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 Br Cl2 O S
Calculated formula	C20 H15 Br Cl2 O S
SMILES	Brc1c(C)cc(c(c1C)Sc1ccc(cc1)Cl)Oc1ccc(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	5.0603 ± 0.0008 Å
b	21.361 ± 0.004 Å
c	17.169 ± 0.003 Å
α	90°
β	96.419 ± 0.004°
γ	90°
Cell volume	1844.2 ± 0.6 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	0.033
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1544481.cif
191508	2017-02-04	cif/ Updating files of 1544481, 1544482, 1544483 Original log message: Adding full bibliography for 1544481--1544483.cif.	1544481.cif
187840	2016-11-05	cif/ Adding structures of 1544481, 1544482, 1544483 via cif-deposit CGI script.	1544481.cif