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Information card for entry 2242929
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| Coordinates | 2242929.cif |
|---|---|
| Structure factors | 2242929.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(5-Iodo-4-phenylthiazol-2-yl)acetamide |
|---|---|
| Formula | C11 H9 I N2 O S |
| Calculated formula | C11 H9 I N2 O S |
| SMILES | Ic1sc(NC(=O)C)nc1c1ccccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of <i>N</i>-(5-iodo-4-phenylthiazol-2-yl)acetamide |
| Authors of publication | Herrera-España, Angel D.; Aguilera-González, Jesús; Mena-Rejón, Gonzalo J.; Hernández-Ortega, Simón; Cáceres-Castillo, David |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 717 - 720 |
| a | 17.413 ± 0.0006 Å |
| b | 7.5325 ± 0.0003 Å |
| c | 18.5443 ± 0.0006 Å |
| α | 90° |
| β | 94.567 ± 0.001° |
| γ | 90° |
| Cell volume | 2424.61 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0323 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242929.cif 2242929.hkl |
| 214941 | 2019-05-04 | cif/ hkl/ Adding structures of 2242929 via cif-deposit CGI script. |
2242929.cif 2242929.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.