Information card for entry 4107494

Structure parameters

• Formula: C31 H48 O5
• Calculated formula: C31 H48 O5
• SMILES: O=C1[C@@](O)([C@@H]2C=C([C@H]1[C@H]1C(=CC(=O)[C@@](O)([C@@H]21)C)[C@@]1(CCCC1(C)C)C)[C@@]1(CCCC1(C)C)C)C.OC
• Title of publication: Enantioselective Synthesis of Bicyclo[2.2.2]octenones Using a Copper-Mediated Oxidative Dearomatization/[4 + 2] Dimerization Cascade1
• Authors of publication: Suwei Dong; Jianglong Zhu; John A. Porco
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2738 - 2739
• a: 8.2677 ± 0.0004 Å
• b: 11.2246 ± 0.0006 Å
• c: 30.5196 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2832.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No