Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242758
Preview
| Coordinates | 2242758.cif |
|---|---|
| Structure factors | 2242758.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine |
|---|---|
| Formula | C6 H6 N4 |
| Calculated formula | C6 H6 N4 |
| SMILES | n1c2n(nc1)ccc(n2)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine |
| Authors of publication | Lahmidi, Sanae; Sebbar, Nada Kheira; Hökelek, Tuncer; Chkirate, Karim; Mague, Joel T.; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1833 - 1837 |
| a | 3.791 ± 0.0002 Å |
| b | 18.0092 ± 0.001 Å |
| c | 9.0069 ± 0.0005 Å |
| α | 90° |
| β | 101.704 ± 0.002° |
| γ | 90° |
| Cell volume | 602.14 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2242758.cif 2242758.hkl |
| 212142 | 2018-11-23 | cif/ hkl/ Adding structures of 2242758 via cif-deposit CGI script. |
2242758.cif 2242758.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.