Information card for entry 7215307

Structure parameters

• Common name: 6-fluoroaspirin
• Chemical name: 2-acetyloxy-6-fluorobenzoic acid
• Formula: C9 H7 F O4
• Calculated formula: C9 H7 F O4
• SMILES: Fc1c(C(=O)O)c(OC(=O)C)ccc1
• 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: 7.3711 ± 0.0002 Å
• b: 7.0952 ± 0.0001 Å
• c: 16.7141 ± 0.0004 Å
• α: 90°
• β: 100.919 ± 0.001°
• γ: 90°
• Cell volume: 858.31 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No