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Information card for entry 2242452
Preview
| Coordinates | 2242452.cif |
|---|---|
| Structure factors | 2242452.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(pyridin-2-yl)acetamide |
|---|---|
| Formula | C11 H12 N6 O S |
| Calculated formula | C11 H12 N6 O S |
| SMILES | S(c1nc(N)cc(N)n1)CC(=O)Nc1ncccc1 |
| 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 | 7.2341 ± 0.0002 Å |
| b | 9.3852 ± 0.0002 Å |
| c | 9.7971 ± 0.0002 Å |
| α | 95.82 ± 0.001° |
| β | 91.116 ± 0.001° |
| γ | 105.682 ± 0.001° |
| Cell volume | 636.33 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
2242452.cif 2242452.hkl |
| 207548 | 2018-04-30 | cif/ hkl/ Adding structures of 2242452, 2242453 via cif-deposit CGI script. |
2242452.cif 2242452.hkl |
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Users of the data should acknowledge the original authors of the
structural data.