Information card for entry 2231117

Structure parameters

• Chemical name: Methyl 2-amino-5-bromobenzoate
• Formula: C8 H8 Br N O2
• Calculated formula: C8 H8 Br N O2
• SMILES: Brc1ccc(N)c(c1)C(=O)OC
• Title of publication: Methyl 2-amino-5-bromobenzoate
• Authors of publication: Khan, Islam Ullah; Khan, Muneeb Hayat; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1887
• a: 3.9852 ± 0.0002 Å
• b: 9.1078 ± 0.0005 Å
• c: 12.1409 ± 0.0007 Å
• α: 90°
• β: 95.238 ± 0.003°
• γ: 90°
• Cell volume: 438.83 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes