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Information card for entry 2241987
Preview
| Coordinates | 2241987.cif |
|---|---|
| Structure factors | 2241987.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(4-Chlorophenyl)-5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-2-amine |
|---|---|
| Formula | C13 H12 Cl N5 |
| Calculated formula | C13 H12 Cl N5 |
| SMILES | Cc1cc(C)nc2n1nc(n2)Nc1ccc(cc1)Cl |
| Title of publication | Synthesis and crystal structure of <i>N</i>-(4-chlorophenyl)-5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-2-amine |
| Authors of publication | Repich, Hlib; Orysyk, Svitlana; Savytskyi, Pavlo; Pekhnyo, Vasyl |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 35 - 37 |
| a | 7.064 ± 0.0001 Å |
| b | 25.2362 ± 0.0004 Å |
| c | 7.6494 ± 0.0001 Å |
| α | 90° |
| β | 113.243 ± 0.001° |
| γ | 90° |
| Cell volume | 1252.97 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0459 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
2241987.cif 2241987.hkl |
| 189166 | 2016-12-17 | cif/ hkl/ Adding structures of 2241987 via cif-deposit CGI script. |
2241987.cif 2241987.hkl |
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Users of the data should acknowledge the original authors of the
structural data.