Information card for entry 2220766

Structure parameters

• Chemical name: Methyl 3-carboxy-5-nitrobenzoate
• Formula: C9 H7 N O6
• Calculated formula: C9 H7 N O6
• SMILES: N(=O)(=O)c1cc(cc(C(=O)OC)c1)C(=O)O
• Title of publication: Methyl 3-carboxy-5-nitrobenzoate
• Authors of publication: Zou, Pei; Xie, Min-Hao; Luo, Shi-Neng; Liu, Ya-Ling; Shen, Yong-Jia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o335
• a: 7.345 ± 0.0015 Å
• b: 8.905 ± 0.0018 Å
• c: 14.474 ± 0.003 Å
• α: 90°
• β: 91.18 ± 0.03°
• γ: 90°
• Cell volume: 946.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes