Information card for entry 4112236

Structure parameters

• Formula: C16 H24 O2
• Calculated formula: C16 H24 O2
• SMILES: C1(=CC[C@@H]([C@@H]2[C@H]1[C@H]1CC(=O)[C@H]([C@@H]2O1)C)C(C)C)C
• Title of publication: Toward a General Route to the Eunicellin Diterpenes: The Asymmetric Total Synthesis of Deacetoxyalcyonin Acetate
• Authors of publication: Gary A. Molander; David J. St. Jean; Julia Haas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1642 - 1643
• a: 5.6107 ± 0.0008 Å
• b: 9.725 ± 0.0016 Å
• c: 25.856 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1410.8 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 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: 0.0525
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No