Information card for entry 2105621

Structure parameters

• 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 ų
• 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