Information card for entry 2226157

Structure parameters

• Chemical name: 2-Methylamino-5-nitrobenzoic acid
• Formula: C8 H8 N2 O4
• Calculated formula: C8 H8 N2 O4
• SMILES: O=C(O)c1c(NC)ccc(N(=O)=O)c1
• Title of publication: 2-Methylamino-5-nitrobenzoic acid
• Authors of publication: Raza, Abdul Rauf; Rubab, Syeda Laila; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1484
• a: 7.2541 ± 0.0012 Å
• b: 14.037 ± 0.002 Å
• c: 8.5972 ± 0.0014 Å
• α: 90°
• β: 103.673 ± 0.006°
• γ: 90°
• Cell volume: 850.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1027
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes