Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1550278
Preview
| Coordinates | 1550278.cif |
|---|---|
| Structure factors | 1550278.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one |
|---|---|
| Formula | C6 H7 N5 O |
| Calculated formula | C6 H7 N5 O |
| SMILES | O=C1n2nc(nc2NC(C)=C1)N |
| Title of publication | 2-Amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one |
| Authors of publication | Lahmidi, Sanae; El Hafi, Mohamed; kheira Sebbar, Nada; Abad, Nadeem; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 11 |
| Pages of publication | x181500 |
| a | 6.5921 ± 0.0014 Å |
| b | 8.3935 ± 0.0018 Å |
| c | 13.185 ± 0.003 Å |
| α | 92.023 ± 0.003° |
| β | 98.309 ± 0.003° |
| γ | 99.741 ± 0.003° |
| Cell volume | 710.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1298 |
| Weighted residual factors for all reflections included in the refinement | 0.1377 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212151 (current) | 2018-11-23 | cif/ hkl/ Adding structures of 1550278 via cif-deposit CGI script. |
1550278.cif 1550278.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.