Crystallography Open Database

Information card for entry 2312866

Preview

Coordinates	2312866.cif
Structure factors	2312866.hkl
Original IUCr paper	HTML

Structure parameters

Common name	3-[5-(2-Chlorobenzylidene)-4-oxo-2-thioxothiazolidyn-3-yl]propanoic acid 3-[5-(3-Chlorobenzylidene)-4-oxo-2-thioxothiazolidyn-3-yl]propanoic acid 3-[5-(4-Chlorobenzylidene)-4-oxo-2-thioxothiazolidyn-3-yl]propanoic acid
Chemical name	3-[5-(2-Chlorobenzylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Formula	C13 H10 Cl N O3 S2
Calculated formula	C13 H10 Cl N O3 S2
Title of publication	Structural insights into 3-[5-(chlorobenzylidene)rhodanine]propionic acid isomers with antibacterial activity.
Authors of publication	Tejchman, Waldemar; Zborowski, Krzysztof; Nitek, Wojciech; Żesławska, Ewa
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2025
Journal volume	81
Journal issue	7
a	19.4293 ± 0.0003 Å
b	7.5717 ± 0.0001 Å
c	9.24 ± 0.0001 Å
α	90°
β	97.367 ± 0.001°
γ	90°
Cell volume	1348.1 ± 0.03 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0427
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
300207 (current)	2025-06-26	cif/ hkl/ Adding structures of 2312866, 2312867, 2312868, 2312869 via cif-deposit CGI script.	2312866.cif 2312866.hkl