Information card for entry 4510626

Structure parameters

• Common name: 2-acetyloxy-5-acetylaminobenzoic acid
• Chemical name: 2-acetyloxy-5-acetylaminobenzoic acid
• Formula: C11 H11 N O5
• Calculated formula: C11 H11 N O5
• SMILES: c1(c(ccc(c1)NC(=O)C)OC(=O)C)C(=O)O
• Title of publication: “In-SilicoSeeding”: Isostructurality and Pseudoisostructurality in a Family of Aspirin Derivatives
• Authors of publication: Kendrick, John; Montis, Riccardo; Hursthouse, Michael B.; Leusen, Frank J. J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2906
• a: 7.9457 ± 0.0002 Å
• b: 8.0305 ± 0.0002 Å
• c: 9.6719 ± 0.0002 Å
• α: 110.801 ± 0.001°
• β: 99.754 ± 0.002°
• γ: 105.371 ± 0.002°
• Cell volume: 531.97 ± 0.02 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No