Information card for entry 2105573

Structure parameters

• Common name: methyl pseudoester of o-benzoylbenzoic acid
• Chemical name: 3-methoxy-3-phenyl-1(3H)-isobenzofuranone
• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• Title of publication: Pseudoacids. II. 2-Acylbenzoic Acid Derivatives
• Authors of publication: Valente, E. J.; Martin, S. B.; Sullivan, L. D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 264 - 276
• a: 6.923 ± 0.002 Å
• b: 8.291 ± 0.004 Å
• c: 21.551 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1237 ± 0.8 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: 0.0375
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for all reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.0581
• Goodness-of-fit parameter for all reflections: 0.859
• Goodness-of-fit parameter for significantly intense reflections: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No