Information card for entry 2205686

Structure parameters

• Chemical name: Methyl 3-nitrobenzoate
• Formula: C8 H7 N O4
• Calculated formula: C8 H7 N O4
• SMILES: c1(cccc(c1)N(=O)=O)C(=O)OC
• Title of publication: Methyl 3-nitrobenzoate
• Authors of publication: Jin, Long-Fei; Xiao, Feng-Ping
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1238 - o1239
• a: 7.4937 ± 0.0019 Å
• b: 11.764 ± 0.003 Å
• c: 9.778 ± 0.002 Å
• α: 90°
• β: 102.784 ± 0.004°
• γ: 90°
• Cell volume: 840.6 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No