Information card for entry 2227188

Structure parameters

• Chemical name: Methyl 2-amino-5-chlorobenzoate
• Formula: C8 H8 Cl N O2
• Calculated formula: C8 H8 Cl N O2
• SMILES: Clc1ccc(N)c(c1)C(=O)OC
• Title of publication: Methyl 2-amino-5-chlorobenzoate
• Authors of publication: Shi, Ya-Bin; Xia, Song; He, Fei-Fei; Wang, Hai-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3025
• a: 3.948 ± 0.0008 Å
• b: 9.023 ± 0.0018 Å
• c: 12.018 ± 0.002 Å
• α: 90°
• β: 94.1 ± 0.03°
• γ: 90°
• Cell volume: 427.02 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes