Information card for entry 7050546

Structure parameters

• Common name: 1,3-diacetylbenzemedioxime
• Formula: C10 H12 N2 O2
• Calculated formula: C10 H12 N2 O2
• SMILES: ON=C(c1cc(ccc1)C(=NO)C)C
• Title of publication: Hydrogen bond patterns in aromatic and aliphatic dioximes
• Authors of publication: Eric A. Bruton; Lee Brammer; F. Christopher Pigge; Christer B. Aakeröy; Destin S. Leinen
• Journal of publication: New J. Chem.
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1084 - 1094
• a: 3.897 ± 0.002 Å
• b: 14.757 ± 0.009 Å
• c: 16.305 ± 0.009 Å
• α: 90°
• β: 91.668 ± 0.014°
• γ: 90°
• Cell volume: 937.3 ± 0.9 ų
• Cell temperature: 148 ± 5 K
• Ambient diffraction temperature: 148 ± 5 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: 0.0902
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No