Information card for entry 7206873

Structure parameters

• Common name: 5-Me-aspirin anhydride (form I)
• Formula: C20 H18 O7
• Calculated formula: C20 H18 O7
• SMILES: O(C(=O)c1c(OC(=O)C)ccc(c1)C)C(=O)c1cc(ccc1OC(=O)C)C
• Title of publication: Influence of impurities on the crystallisation of 5-X-aspirin and 5-X-aspirin anhydride polymorphs (X = Cl, Br, Me)
• Authors of publication: Solanko, Katarzyna A.; Bond., Andrew D.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 6991
• a: 9.9176 ± 0.0009 Å
• b: 9.9757 ± 0.001 Å
• c: 11.5419 ± 0.0017 Å
• α: 95.485 ± 0.007°
• β: 109.352 ± 0.007°
• γ: 117.882 ± 0.004°
• Cell volume: 908.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No