Information card for entry 2212229

Structure parameters

• Chemical name: 2-(2-Methyl-3-nitrophenyl)acetic acid
• Formula: C9 H9 N O4
• Calculated formula: C9 H9 N O4
• SMILES: O=N(=O)c1c(C)c(ccc1)CC(=O)O
• Title of publication: 2-(2-Methyl-3-nitrophenyl)acetic acid
• Authors of publication: Ai-Hua Lu; Jun-Ping Wang; You-Sheng Chen; Hong-Sheng Jia; Hong-Fei Ma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o528 - o529
• a: 7.225 ± 0.0014 Å
• b: 8.222 ± 0.0016 Å
• c: 8.647 ± 0.0017 Å
• α: 74.21 ± 0.03°
• β: 75.65 ± 0.03°
• γ: 67.96 ± 0.03°
• Cell volume: 452.01 ± 0.19 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes