Information card for entry 2312868

Structure parameters

• Common name: 3-[5-(3-Chlorobenzylidene)-4-oxo-2-thioxothiazolidyn-3-yl]propanoic acid
• Chemical name: 3-[5-(3-Chlorobenzylidene)-4-oxo-2-sulfanylidene-1,3-thiazoliden-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: 4.5789 ± 0.0001 Å
• b: 10.8841 ± 0.0003 Å
• c: 14.2344 ± 0.0003 Å
• α: 80.726 ± 0.002°
• β: 81.969 ± 0.002°
• γ: 88.636 ± 0.002°
• Cell volume: 693.26 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes