Information card for entry 7213208

Structure parameters

• Formula: C33 H31 Cl3 O4
• Calculated formula: C33 H30 Cl3 O4
• 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: 21.396 ± 0.008 Å
• b: 5.699 ± 0.004 Å
• c: 24.09 ± 0.009 Å
• α: 90°
• β: 94.45 ± 0.05°
• γ: 90°
• Cell volume: 2929 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.4081
• Residual factor for significantly intense reflections: 0.1627
• Weighted residual factors for significantly intense reflections: 0.4387
• Weighted residual factors for all reflections included in the refinement: 0.5726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No