Information card for entry 1507349

Structure parameters

• Formula: C17 H18 O2
• Calculated formula: C17 H18 O2
• SMILES: [C@]12(C[C@@H]([C@@]([C@@H]3C=C[C@H]1O3)(C2=O)C)c1ccccc1)C.[C@@]12(C[C@H]([C@]([C@H]3C=C[C@@H]1O3)(C2=O)C)c1ccccc1)C
• Title of publication: Formal intermolecular 4 + 4 approach to cyclooctanoids: 4 + 3 capture of the Nazarov oxyallyl intermediate with simple 1,3-dienes.
• Authors of publication: Wang, Yong; Schill, Brenden D.; Arif, Atta M.; West, F. G.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 15
• Pages of publication: 2747 - 2750
• a: 7.77 ± 0.0002 Å
• b: 20.7979 ± 0.0007 Å
• c: 8.2851 ± 0.0002 Å
• α: 90°
• β: 96.5442 ± 0.0019°
• γ: 90°
• Cell volume: 1330.15 ± 0.07 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No