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Information card for entry 2105621
Preview
| Coordinates | 2105621.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | E,2-(4-acetylphenylhydrazono)-3-oxobutanenitrile |
|---|---|
| Formula | C12 H11 N3 O2 |
| Calculated formula | C12 H11 N3 O2 |
| SMILES | N#CC(=N\Nc1ccc(cc1)C(=O)C)/C(=O)C |
| Title of publication | Interplay of hydrogen bonding and other molecular interactions in determining the crystal packing of a series of <i>anti</i>-β-ketoarylhydrazones |
| Authors of publication | Bertolasi, Valerio; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone; Vaughan, Keith; Jollimore, Jason V. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 6 |
| Pages of publication | 994 - 1004 |
| a | 8.638 ± 0.003 Å |
| b | 10.841 ± 0.002 Å |
| c | 12.208 ± 0.002 Å |
| α | 90° |
| β | 94.69 ± 0.02° |
| γ | 90° |
| Cell volume | 1139.4 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0941 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105621.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105621.cif |
| 90935 | 2013-11-21 | cif/ Adding structures of 2105619, 2105620, 2105621, 2105622, 2105623, 2105624 via cif-deposit CGI script. |
2105621.cif |
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Users of the data should acknowledge the original authors of the
structural data.