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Information card for entry 2202506
Preview
| Coordinates | 2202506.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-Benzoyl-3-methyl-4-benzylidenamino-4,5-dihydro-1,2,4-triazol-5-one |
|---|---|
| Formula | C17 H14 N4 O2 |
| Calculated formula | C17 H14 N4 O2 |
| SMILES | O=C(n1nc(n(/N=C/c2ccccc2)c1=O)C)c1ccccc1 |
| Title of publication | 1-Benzoyl-3-methyl-4-benzylidenamino-4,5-dihydro-1,2,4-triazol-5-one |
| Authors of publication | Karakurt, Tuncay; Dinçer, Muharrem; Kahveci, Bahittin; Aǧar, Erbil; Aǧar, Ayşen; Şaşmaz, Selami |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 11 |
| Pages of publication | o1616 - o1617 |
| a | 28.85 ± 0.004 Å |
| b | 7.4438 ± 0.0005 Å |
| c | 15.3364 ± 0.0019 Å |
| α | 90° |
| β | 111.853 ± 0.01° |
| γ | 90° |
| Cell volume | 3056.9 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.87 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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