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Information card for entry 2242053
Preview
| Coordinates | 2242053.cif |
|---|---|
| Structure factors | 2242053.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(4-fluorophenyl)acetamide |
|---|---|
| Formula | C12 H12 F N5 O S |
| Calculated formula | C12 H12 F N5 O S |
| SMILES | c1(ccc(cc1)NC(=O)CSc1nc(cc(n1)N)N)F |
| Title of publication | Crystal structures of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(naphthalen-1-yl)acetamide and 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(4-fluorophenyl)acetamide |
| Authors of publication | Subasri, S.; Kumar, Timiri Ajay; Sinha, Barij Nayan; Jayaprakash, Venkatesan; Viswanathan, Vijayan; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 306 - 309 |
| a | 21.7358 ± 0.0007 Å |
| b | 7.3726 ± 0.0003 Å |
| c | 8.4487 ± 0.0003 Å |
| α | 90° |
| β | 93.092 ± 0.001° |
| γ | 90° |
| Cell volume | 1351.93 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0443 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
2242053.cif 2242053.hkl |
| 193927 | 2017-03-05 | cif/ hkl/ Adding structures of 2242052, 2242053 via cif-deposit CGI script. |
2242053.cif 2242053.hkl |
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Users of the data should acknowledge the original authors of the
structural data.