Information card for entry 4025869

Structure parameters

• Formula: C20 H30 O4
• Calculated formula: C20 H30 O4
• SMILES: [C@@]123[C@@](C[C@@H](CC1)C(=C)C)(O[C@]1([C@@](C[C@@H](CC1)C(=C)C)(O3)O)CC2)O
• Title of publication: Total Synthesis of (+)-Cymbodiacetal: A Re-evaluation of the Biomimetic Route
• Authors of publication: Maliha Uroos; William Lewis; Alexander J. Blake; Christopher J. Hayes
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8465 - 8470
• a: 11.9009 ± 0.0019 Å
• b: 21.48 ± 0.003 Å
• c: 29.011 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7416 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0924
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No