Information card for entry 2105577

Structure parameters

• Chemical name: 3-(2'-benzoylbenzoyloxy)-3-phenyl-1(3H)-isobenzofuranone
• Formula: C28 H18 O5
• Calculated formula: C28 H18 O5
• SMILES: O=C1OC(OC(=O)c2ccccc2C(=O)c2ccccc2)(c2ccccc12)c1ccccc1
• 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: 9.694 ± 0.003 Å
• b: 10.505 ± 0.004 Å
• c: 11.163 ± 0.004 Å
• α: 80.58 ± 0.03°
• β: 80.41 ± 0.03°
• γ: 76.49 ± 0.03°
• Cell volume: 1080.6 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0875
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.0599
• Goodness-of-fit parameter for all reflections: 0.649
• Goodness-of-fit parameter for significantly intense reflections: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No