Information card for entry 7213209

Structure parameters

• Formula: C32 H30 O4
• Calculated formula: C32 H30 O4
• SMILES: O[C@@]1([C@@H]([C@H]([C@@H](C1)c1ccc(OC)cc1)c1ccc(OC)cc1)C(=O)c1ccccc1)c1ccccc1
• Title of publication: Electro-organic reactions. Part 51.† Reactivity and stereochemical pathways for cathodically generated radical-anions of α,β-unsaturated ketones in aqueous media
• Authors of publication: Utley, James H. P.; Smith, Carmen Z.; Motevalli, Majid
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 1053
• a: 11.431 ± 0.005 Å
• b: 6.047 ± 0.001 Å
• c: 18.286 ± 0.006 Å
• α: 90°
• β: 96.69 ± 0.07°
• γ: 90°
• Cell volume: 1255.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No