Information card for entry 4022650

Structure parameters

• Formula: C13 H24 O3
• Calculated formula: C13 H24 O3
• SMILES: O1[C@@H]([C@@H]([C@H](O)C(=C1[C@H]([C@H](O)CC)C)C)C)C.O1[C@H]([C@H]([C@@H](O)C(=C1[C@@H]([C@@H](O)CC)C)C)C)C
• Title of publication: Synthesis of (\±)-epi-Stegobinone Utilizing Silacyclopropanes as Synthetic Intermediates
• Authors of publication: Stacie A. Calad; Jelena Ćirakovč; K. A. Woerpel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1027 - 1030
• a: 16.6121 ± 0.0008 Å
• b: 16.6121 ± 0.0008 Å
• c: 25.705 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6143.3 ± 0.7 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No