Crystallography Open Database

Information card for entry 2311580

Preview

Coordinates	2311580.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-3-(2-Chloro-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)prop-2-en-1-one
Formula	C13 H6 Cl3 F O S
Calculated formula	C13 H6 Cl3 F O S
SMILES	Clc1sc(Cl)cc1C(=O)/C=C/c1c(Cl)cc(F)cc1
Title of publication	Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-(2-chloro-4-fluoro-phen-yl)-1-(2,5-di-chloro-thio-phen-3-yl)prop-2-en-1-one.
Authors of publication	Sanjeeva Murthy, T. N.; Naveen, S.; Chidan Kumar, C. S.; Veeraiah, M. K.; Quah, Ching Kheng; Siddaraju, B. P.; Warad, Ismail
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2018
Journal volume	74
Journal issue	Pt 8
Pages of publication	1134 - 1137
a	3.9564 ± 0.0008 Å
b	13.367 ± 0.002 Å
c	25.173 ± 0.005 Å
α	90°
β	93.363 ± 0.004°
γ	90°
Cell volume	1329 ± 0.4 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 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	0.1109
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1984
Weighted residual factors for all reflections included in the refinement	0.2176
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
245999 (current)	2019-12-25	cif/ Adding structures of 2311580 via cif-deposit CGI script.	2311580.cif