Information card for entry 7215306

Structure parameters

• Common name: 5-methoxyaspirin
• Chemical name: 2-acetyloxy-5-methoxybenzoic acid
• Formula: C10 H10 O5
• Calculated formula: C10 H10 O5
• SMILES: c1(c(ccc(c1)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: 5.0385 ± 0.0001 Å
• b: 17.3609 ± 0.0005 Å
• c: 10.8931 ± 0.0003 Å
• α: 90°
• β: 95.402 ± 0.002°
• γ: 90°
• Cell volume: 948.62 ± 0.04 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No