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Information card for entry 2242249
Preview
| Coordinates | 2242249.cif |
|---|---|
| Structure factors | 2242249.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(3-methoxyphenyl)acetamide |
|---|---|
| Formula | C13 H15 N5 O2 S |
| Calculated formula | C13 H15 N5 O2 S |
| SMILES | c1(cc(nc(n1)SCC(=O)Nc1cccc(c1)OC)N)N |
| Title of publication | Crystal structures of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(2,4-dimethylphenyl)acetamide and 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(3-methoxyphenyl)acetamide |
| Authors of publication | Choudhury, Manisha; Viswanathan, Vijayan; Timiri, Ajay Kumar; Sinha, Barij Nayan; Jayaprakash, Venkatesan; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 996 - 1000 |
| a | 8.014 ± 0.005 Å |
| b | 8.724 ± 0.005 Å |
| c | 12.068 ± 0.005 Å |
| α | 106.561 ± 0.005° |
| β | 97.888 ± 0.005° |
| γ | 110.461 ± 0.005° |
| Cell volume | 730.9 ± 0.7 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 | 0.0417 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.814 |
| 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. |
2242249.cif 2242249.hkl |
| 199209 | 2017-07-25 | cif/ hkl/ Adding structures of 2242248, 2242249 via cif-deposit CGI script. |
2242249.cif 2242249.hkl |
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Users of the data should acknowledge the original authors of the
structural data.