Information card for entry 2223087

Structure parameters

• Chemical name: 4-Hydroxy-3-methoxy-5-nitroacetophenone
• Formula: C9 H9 N O5
• Calculated formula: C9 H9 N O5
• SMILES: Oc1c(OC)cc(cc1N(=O)=O)C(=O)C
• Title of publication: 4-Hydroxy-3-methoxy-5-nitroacetophenone (5-nitroapocynin)
• Authors of publication: Babu, Sainath; Raghavamenon, Achuthan C.; Fronczek, Frank R.; Uppu, Rao M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2292 - o2293
• a: 6.6598 ± 0.001 Å
• b: 16.815 ± 0.002 Å
• c: 8.0491 ± 0.0011 Å
• α: 90°
• β: 96.485 ± 0.007°
• γ: 90°
• Cell volume: 895.6 ± 0.2 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.062
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes