Information card for entry 4021955

Structure parameters

• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: [C@H]12O[C@@H]2[C@@H]2[C@]3([C@H]4[C@@]1(CC(=O)C4=C(CC[C@@H]3[C@H](CC2)C)C)C)C.[C@@H]12O[C@H]2[C@H]2[C@@]3([C@@H]4[C@]1(CC(=O)C4=C(CC[C@H]3[C@@H](CC2)C)C)C)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: 9.6273 ± 0.0007 Å
• b: 16.1782 ± 0.0012 Å
• c: 11.0361 ± 0.0008 Å
• α: 90°
• β: 106.487 ± 0.001°
• γ: 90°
• Cell volume: 1648.2 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 3
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No