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Information card for entry 2242453
Preview
| Coordinates | 2242453.cif |
|---|---|
| Structure factors | 2242453.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyrazin-2-yl)acetamide |
|---|---|
| Formula | C10 H11 N7 O S |
| Calculated formula | C10 H11 N7 O S |
| SMILES | S(c1nc(N)cc(N)n1)CC(=O)Nc1nccnc1 |
| Title of publication | Crystal structures and Hirshfeld surface analyses of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyridin-2-yl)acetamide and 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyrazin-2-yl)acetamide |
| Authors of publication | Choudhury, Manisha; Viswanathan, Vijayan; Timiri, Ajay Kumar; Sinha, Barij Nayan; Jeyaprakash, Venkatesan; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 718 - 723 |
| a | 12.1333 ± 0.0005 Å |
| b | 8.1561 ± 0.0003 Å |
| c | 12.8442 ± 0.0005 Å |
| α | 90° |
| β | 94.307 ± 0.003° |
| γ | 90° |
| Cell volume | 1267.48 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1718 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.0923 |
| Weighted residual factors for all reflections included in the refinement | 0.1262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| 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. |
2242453.cif 2242453.hkl |
| 207548 | 2018-04-30 | cif/ hkl/ Adding structures of 2242452, 2242453 via cif-deposit CGI script. |
2242453.cif 2242453.hkl |
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Users of the data should acknowledge the original authors of the
structural data.