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Information card for entry 2311813
Preview
| Coordinates | 2311813.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Benzoyl-2-(propan-2-ylidene)hydrazone |
|---|---|
| Formula | C10 H12 N2 O |
| Calculated formula | C10 H12 N2 O |
| SMILES | O=C(NN=C(C)C)c1ccccc1 |
| Title of publication | Structural similarities among eight benzoylhydrazones. |
| Authors of publication | Ton, Quoc Cuong; Bolte, Michael; Egert, Ernst |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | Pt 9 |
| Pages of publication | 912 - 919 |
| a | 7.695 ± 0.0008 Å |
| b | 17.129 ± 0.001 Å |
| c | 7.8316 ± 0.0008 Å |
| α | 90° |
| β | 115.525 ± 0.008° |
| γ | 90° |
| Cell volume | 931.51 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311813.cif |
| 246126 | 2019-12-26 | cif/ Adding structures of 2311813, 2311814, 2311815, 2311816, 2311817, 2311818, 2311819, 2311820 via cif-deposit CGI script. |
2311813.cif |
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Users of the data should acknowledge the original authors of the
structural data.