Crystallography Open Database

Information card for entry 2242664

Preview

Coordinates	2242664.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(4-Chlorophenyl)-2-trichloromethyl-1,3-thiazolidin-4-one
Formula	C10 H7 Cl4 N O S
Calculated formula	C10 H7 Cl4 N O S
SMILES	S1C(N(c2ccc(Cl)cc2)C(=O)C1)C(Cl)(Cl)Cl
Title of publication	Crystal structures of two thiazolidinone derivatives bearing a trichloromethyl substituent at the 2-position
Authors of publication	Nuriye, Ahmed; Yennawar, Hemant; Cannon, Kevin; Tierney, John
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	10
Pages of publication	1509 - 1512
a	10.907 ± 0.002 Å
b	6.1686 ± 0.0012 Å
c	19.885 ± 0.004 Å
α	90°
β	96.02 ± 0.03°
γ	90°
Cell volume	1330.5 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
211235 (current)	2018-09-29	cif/ Adding structures of 2242664, 2242665 via cif-deposit CGI script.	2242664.cif