Information card for entry 2230558

Structure parameters

• Chemical name: methyl 2-amino-3,4,5,6-tetrafluorobenzoate
• Formula: C8 H5 F4 N O2
• Calculated formula: C8 H5 F4 N O2
• SMILES: COC(=O)c1c(N)c(F)c(c(c1F)F)F
• Title of publication: Methyl 2-amino-3,4,5,6-tetrafluorobenzoate
• Authors of publication: Guo, Wei; Liao, Xiao-Jian; Li, Guo-Qiang; Xu, Shi-Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1511
• a: 4.5246 ± 0.0002 Å
• b: 9.6484 ± 0.0004 Å
• c: 19.3133 ± 0.0009 Å
• α: 90°
• β: 91.324 ± 0.004°
• γ: 90°
• Cell volume: 842.9 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes