Information card for entry 7215305

Structure parameters

• Common name: 4-methoxyaspirin
• Chemical name: 2-acetyloxy-4-methoxybenzoic acid
• Formula: C10 H10 O5
• Calculated formula: C10 H10 O5
• SMILES: c1(c(cc(cc1)OC)OC(=O)C)C(=O)O
• Title of publication: Further crystal structures for the substituted aspirin family of molecules: the first aspirin carboxylate catemer and a detailed assessment of the subtle influences of weak intermolecular interactions
• Authors of publication: Hursthouse, Michael B.; Montis, Riccardo; Tizzard, Graham J.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3390
• a: 5.0688 ± 0.0001 Å
• b: 9.4619 ± 0.0003 Å
• c: 20.0281 ± 0.0006 Å
• α: 90°
• β: 94.069 ± 0.002°
• γ: 90°
• Cell volume: 958.14 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0729
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No