Information card for entry 2235977

Structure parameters

• Chemical name: 2-Methoxycarbonyl-6-nitrobenzoic acid
• Formula: C9 H7 N O6
• Calculated formula: C9 H7 N O6
• SMILES: O(C(=O)c1c(c(N(=O)=O)ccc1)C(=O)O)C
• Title of publication: 2-Methoxycarbonyl-6-nitrobenzoic acid
• Authors of publication: Lu, Zai-Sheng; Zhu, Guong-Zhou; Lu, Han; Wang, Xiang-Shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2404
• a: 7.647 ± 0.003 Å
• b: 8.145 ± 0.003 Å
• c: 15.583 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 970.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes