Information card for entry 2014827

Structure parameters

• Chemical name: 2-(2-acetylamino-5-methylphenyl)-2,2-difluoroethanoic acid
• Formula: C11 H11 F2 N O3
• Calculated formula: C11 H11 F2 N O3
• SMILES: N(c1c(cc(cc1)C)C(F)(F)C(=O)O)C(=O)C
• Title of publication: 2-(2-Acetylamino-5-chlorophenyl)-2,2-difluoroethanoic acid and 2-(2-acetylamino-5-methylphenyl)-2,2-difluoroethanoic acid, and 2-(2-acetylaminophenyl)-2,2-difluoro-<i>N</i>-phenylacetamide and 2-(2-acetylaminophenyl)-<i>N</i>-(4-chlorophenyl)-2,2-difluoroacetamide: examples of variation in molecular packing and hydrogen-bonding motif induced by substituent change
• Authors of publication: Boechat, Nubia; Maciel, Lindalva C.; Wardell, Solange M. S. V.; Skakle, Janet M. S.; Howie, R. Alan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o270 - o275
• a: 4.9174 ± 0.0003 Å
• b: 8.3976 ± 0.0003 Å
• c: 13.5487 ± 0.0007 Å
• α: 90°
• β: 91.208 ± 0.002°
• γ: 90°
• Cell volume: 559.36 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes