Information card for entry 2003550

Structure parameters

• Formula: C8 H8 N2 O3
• Calculated formula: C8 H8 N2 O3
• SMILES: O/N=C1\C=CC(=O)C=C1NC(=O)C
• Title of publication: 3-Acetylamino-1,4-benzoquinone 4-Oxime
• Authors of publication: Adatia, T.; Barjesteh, H.; Charalambous, J.; Choi, N.; McPartlin, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 6
• Pages of publication: 1187 - 1189
• a: 16.652 ± 0.003 Å
• b: 12.754 ± 0.003 Å
• c: 3.841 ± 0.002 Å
• α: 90°
• β: 94.39 ± 0.02°
• γ: 90°
• Cell volume: 813.4 ± 0.5 ų
• Cell temperature: 295 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 significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.0545
• Goodness-of-fit parameter for significantly intense reflections: 1.37
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No