Information card for entry 2105570

Structure parameters

• Common name: 2-acetylbenzoic acid, 3-methylphthalide
• Chemical name: 3-methyl-3-hydroxy-1(3H)-isobenzofuranone
• Formula: C9 H8 O3
• Calculated formula: C9 H8 O3
• SMILES: O=C1O[C@](c2c1cccc2)(C)O
• Title of publication: Pseudoacids. I. 4- and 5-Oxoacids
• Authors of publication: Valente, E. J.; Fuller, J. F.; Ball, J. D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 162 - 173
• a: 5.199 ± 0.006 Å
• b: 9.651 ± 0.014 Å
• c: 15.95 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 800.3 ± 1.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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 all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.0842
• Goodness-of-fit parameter for all reflections: 0.967
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No