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Information card for entry 2312868
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| Coordinates | 2312868.cif |
|---|---|
| Structure factors | 2312868.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300207 (current) | 2025-06-26 | cif/ hkl/ Adding structures of 2312866, 2312867, 2312868, 2312869 via cif-deposit CGI script. |
2312868.cif 2312868.hkl |
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Users of the data should acknowledge the original authors of the
structural data.