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Information card for entry 7231825
Preview
| Coordinates | 7231825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-Diethylamino-4-(4-methoxyphenyl)-1,1-dioxo-4H-1λ^6^,2-thiazete-4-carbonitrile |
|---|---|
| Formula | C14 H17 N3 O3 S |
| Calculated formula | C14 H17 N3 O3 S |
| Title of publication | A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC) |
| Authors of publication | Gionda, Andrea; Macetti, Giovanni; Loconte, Laura; Rizzato, Silvia; Orlando, Ahmed M.; Gatti, Carlo; Lo Presti, Leonardo |
| Journal of publication | RSC Advances |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 67 |
| Pages of publication | 38445 |
| a | 8.2852 ± 0.0002 Å |
| b | 17.2551 ± 0.0003 Å |
| c | 10.3985 ± 0.0002 Å |
| α | 90° |
| β | 94.987 ± 0.0008° |
| γ | 90° |
| Cell volume | 1480.96 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7231825.cif |
| 211973 | 2018-11-15 | cif/ Adding structures of 7231817, 7231818, 7231819, 7231820, 7231821, 7231822, 7231823, 7231824, 7231825, 7231826, 7231827, 7231828, 7231829, 7231830 via cif-deposit CGI script. |
7231825.cif |
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Users of the data should acknowledge the original authors of the
structural data.