Information card for entry 2218141

Structure parameters

• Chemical name: Methyl 4-amino-3-methylbenzoate
• Formula: C9 H11 N O2
• Calculated formula: C9 H11 N O2
• SMILES: Nc1c(cc(C(=O)OC)cc1)C
• Title of publication: Methyl 4-amino-3-methylbenzoate
• Authors of publication: Li, Xiang; Yuan, Lian-Shan; Wang, Dan; Liu, Shan; Yao, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o886
• a: 7.567 ± 0.0015 Å
• b: 6.108 ± 0.0012 Å
• c: 18.127 ± 0.004 Å
• α: 90°
• β: 98.14 ± 0.03°
• γ: 90°
• Cell volume: 829.4 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.089
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes