Information card for entry 4103002

Structure parameters

• Formula: C20 H34 O
• Calculated formula: C20 H34 O
• SMILES: [C@@H]1(C(=C)CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(C1)C)(C)C)C)O
• Title of publication: Catalyst-Controlled Formal [4 + 3] Cycloaddition Applied to the Total Synthesis of (+)-Barekoxide and (-)-Barekol
• Authors of publication: Yajing Lian; Laura C. Miller; Stephen Born; Richmond Sarpong; Huw M. L. Davies
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12422 - 12425
• a: 6.0927 ± 0.0002 Å
• b: 7.3057 ± 0.0003 Å
• c: 21.0808 ± 0.0008 Å
• α: 80.027 ± 0.002°
• β: 86.454 ± 0.002°
• γ: 67.354 ± 0.002°
• Cell volume: 852.89 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No