Crystallography Open Database

Information card for entry 2311251

Preview

Coordinates	2311251.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(4-Chlorophenyl)-3-(4-methoxyphenyl)-3-(methylsulfanyl)acrylonitrile
Formula	C17 H14 Cl N O S
Calculated formula	C17 H14 Cl N O S
SMILES	Clc1ccc(cc1)C(=C(SC)\c1ccc(OC)cc1)\C#N
Title of publication	Crystal structure of 2-(4-chloro-phen-yl)-3-(4-meth-oxy-phen-yl)-3-(methyl-sulfanyl)-acrylo-nitrile.
Authors of publication	Kumar, Shamantha; Hosamani, Amar A.; Vinayaka, A. C.; Sadashiva, M. P.; Doreswamy, B. H.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2014
Journal volume	70
Journal issue	Pt 11
Pages of publication	o1155
a	8.306 ± 0.0004 Å
b	10.5048 ± 0.0006 Å
c	17.9795 ± 0.0009 Å
α	90°
β	100.598 ± 0.005°
γ	90°
Cell volume	1542 ± 0.14 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0602
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
245724 (current)	2019-12-25	cif/ Adding structures of 2311251 via cif-deposit CGI script.	2311251.cif