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Information card for entry 1544771
Preview
| Coordinates | 1544771.cif |
|---|---|
| Structure factors | 1544771.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 9-Ethyl-6-methyl-7<i>H</i>-1,2,4-triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-one |
|---|---|
| Formula | C8 H11 N5 O |
| Calculated formula | C8 H11 N5 O |
| SMILES | O=C1N(c2n(N=C(C1)C)cnn2)CC |
| Title of publication | 9-Ethyl-6-methyl-7<i>H</i>-1,2,4-triazolo[4,3-<i>b</i>][1,2,4]triazepin-8(9<i>H</i>)-one |
| Authors of publication | El Bakri, Youness; Harmaoui, Abdallah; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 12 |
| Pages of publication | x161897 |
| a | 7.8989 ± 0.0003 Å |
| b | 8.088 ± 0.0003 Å |
| c | 8.2052 ± 0.0003 Å |
| α | 90.297 ± 0.002° |
| β | 113.319 ± 0.002° |
| γ | 98.488 ± 0.002° |
| Cell volume | 474.94 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1238 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189042 (current) | 2016-12-10 | cif/ hkl/ Adding structures of 1544771 via cif-deposit CGI script. |
1544771.cif 1544771.hkl |
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Users of the data should acknowledge the original authors of the
structural data.