Crystallography Open Database

Information card for entry 2019863

2019862 << 2019863 >> 2019864

Preview

Structure parameters

Chemical name	2,3-Bis(4-chlorophenyl)-1,3-thiazolidin-4-one 1-oxide
Formula	C15 H11 Cl2 N O2 S
Calculated formula	C15 H11 Cl2 N O2 S
SMILES	C1(c2ccc(cc2)Cl)N(c2ccc(cc2)Cl)C(=O)CS1=O
Title of publication	Crystal structures of 2,3-bis(4-chlorophenyl)-1,3-thiazolidin-4-one andtrans-2,3-bis(4-chlorophenyl)-1,3-thiazolidin-4-one 1-oxide
Authors of publication	Yennawar, Hemant P.; Tierney, John; Hullihen, Patrick D.; Silverberg, Lee J.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2015
Journal volume	71
Journal issue	3
Pages of publication	264
a	7.1094 ± 0.0017 Å
b	20.94 ± 0.005 Å
c	20.94 Å
α	90°
β	90°
γ	90°
Cell volume	3117.4 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2019863.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2019863.cif
131681	2015-02-11	cif/ hkl/ Adding structures of 2019862, 2019863 via cif-deposit CGI script.	2019863.cif