Information card for entry 2005771

Structure parameters

• Common name: 2-acetylbenzoic acid, phthalide form
• Formula: C9 H8 O3
• Calculated formula: C9 H8 O3
• SMILES: O=C1O[C@](c2c1cccc2)(C)O
• Title of publication: 2-Acetylbenzoic Acid: Phthalide Form
• Authors of publication: Dobson, A. J.; Gerkin, R. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3078 - 3081
• a: 15.962 ± 0.002 Å
• b: 5.218 ± 0.002 Å
• c: 9.613 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 800.7 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.034
• Goodness-of-fit parameter for significantly intense reflections: 1.4
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No