Information card for entry 4021956

Structure parameters

• Formula: C20 H32 O3
• Calculated formula: C20 H32 O3
• SMILES: O=C1O[C@H]2C[C@H]3[C@]([C@H]4C[C@@H]1C[C@@]24C)([C@H]([C@@H](CC3)C)CCCO)C.O=C1O[C@@H]2C[C@@H]3[C@@]([C@@H]4C[C@H]1C[C@]24C)([C@@H]([C@H](CC3)C)CCCO)C
• Title of publication: Synthetic Approach Toward the Total Synthesis of Kempane Diterpenes via Transannular Diels-Alder Strategy
• Authors of publication: Franck Caussanel; Keyan Wang; Sreekanth A. Ramachandran; Pierre Deslongchamps
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7370 - 7377
• a: 6.6318 ± 0.0016 Å
• b: 10.293 ± 0.003 Å
• c: 13.75 ± 0.003 Å
• α: 99.427 ± 0.005°
• β: 96.076 ± 0.004°
• γ: 107.618 ± 0.004°
• Cell volume: 870.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No