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Information card for entry 8107050
Preview
| Coordinates | 8107050.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 N O S2 |
|---|---|
| Calculated formula | C12 H11 N O S2 |
| SMILES | S1C(=S)N(C(=C1C(=O)C)C)c1ccccc1 |
| Title of publication | Crystal structure of 1-(2,3-dihydro-4-methyl-3-phenyl-2-thioxothiazol-5-yl)-1-ethanone, C12H11NOS2 |
| Authors of publication | Mabkhot, Yahia N.; Ghabbour, Hazem A.; Al-Aizari, Faiz A.; Al-Showiman, Salim |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 3 |
| Pages of publication | 925 - 926 |
| a | 12.4674 ± 0.0006 Å |
| b | 6.7357 ± 0.0003 Å |
| c | 14.0709 ± 0.0006 Å |
| α | 90° |
| β | 98.189 ± 0.002° |
| γ | 90° |
| Cell volume | 1169.58 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0434 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282459 (current) | 2023-04-06 | cif/ Adding structures of 8107050 via cif-deposit CGI script. |
8107050.cif |
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Users of the data should acknowledge the original authors of the
structural data.