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Information card for entry 1550833
Preview
| Coordinates | 1550833.cif |
|---|---|
| Structure factors | 1550833.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Ethoxy-5-phenyl-1<i>H</i>-1,2,4-triazole |
|---|---|
| Formula | C10 H11 N3 O |
| Calculated formula | C10 H11 N3 O |
| SMILES | [nH]1nc(nc1c1ccccc1)OCC |
| Title of publication | 3-Ethoxy-5-phenyl-1<i>H</i>-1,2,4-triazole |
| Authors of publication | Hebishy, Ali M.; Elgemeie, Galal H.; Salama, Hagar T.; Jones, Peter G. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 4 |
| Pages of publication | x190378 |
| a | 8.0664 ± 0.0004 Å |
| b | 10.0476 ± 0.0005 Å |
| c | 12.5229 ± 0.0005 Å |
| α | 79.554 ± 0.004° |
| β | 81.137 ± 0.004° |
| γ | 70.517 ± 0.005° |
| Cell volume | 936.17 ± 0.08 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 | 0.0406 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0849 |
| Weighted residual factors for all reflections included in the refinement | 0.0902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1550833.cif 1550833.hkl |
| 214473 | 2019-04-03 | cif/ hkl/ Adding structures of 1550833 via cif-deposit CGI script. |
1550833.cif 1550833.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.