Information card for entry 4023242

Structure parameters

• Formula: C30 H22 O6
• Calculated formula: C30 H22 O6
• SMILES: O=C1Oc2ccccc2[C@@]1(c1ccccc1)C(=O)O[C@@H](c1ccccc1)C(=O)OCc1ccccc1.O=C1Oc2ccccc2[C@]1(c1ccccc1)C(=O)O[C@H](c1ccccc1)C(=O)OCc1ccccc1
• Title of publication: Diastereoselective Carboxyl Migrations of 3-Arylbenzofuranones
• Authors of publication: Gorka Peris; Edwin Vedejs
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1158 - 1161
• a: 5.9294 ± 0.0012 Å
• b: 17.643 ± 0.004 Å
• c: 22.536 ± 0.005 Å
• α: 90°
• β: 93.08 ± 0.03°
• γ: 90°
• Cell volume: 2354.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1586
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No