Information card for entry 4112238

Structure parameters

• Formula: C22 H34 O4
• Calculated formula: C22 H34 O4
• SMILES: C1(=CC[C@@H]([C@@H]2[C@H]1[C@H]1CC(=C)[C@H](CC[C@@]([C@@H]2O1)(C)O)OC(=O)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: 8.6523 ± 0.0016 Å
• b: 13.943 ± 0.003 Å
• c: 17.078 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2060.3 ± 0.7 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: 0.0787
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No