Information card for entry 7215303

Structure parameters

• Common name: 3-methoxyaspirin
• Chemical name: 2-acetyloxy-3-methoxybenzoic acid
• Formula: C10 H10 O5
• Calculated formula: C10 H10 O5
• SMILES: c1(c(c(ccc1)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: 9.5451 ± 0.0003 Å
• b: 14.2427 ± 0.0005 Å
• c: 7.3811 ± 0.0002 Å
• α: 90°
• β: 102.716 ± 0.002°
• γ: 90°
• Cell volume: 978.83 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No