Information card for entry 4027187

Structure parameters

• Formula: C16 H25 F O3
• Calculated formula: C16 H25 F O3
• SMILES: C1(=O)CCC(=C)[C@H]2[C@]1(CC[C@H]([C@H]2O)C(C)(C)F)COC.C1(=O)CCC(=C)[C@@H]2[C@@]1(CC[C@@H]([C@@H]2O)C(C)(C)F)COC
• Title of publication: A Convergent and Stereocontrolled Cycloaddition Strategy toward Eudesmane Sesquiterpenoid: Total Synthesis of (\±)-6β,14-Epoxyeudesm-4(15)-en-1β-ol
• Authors of publication: Cui-Cui Wang; Wei-Dong Z. Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4217 - 4225
• a: 7.924 ± 0.003 Å
• b: 9.569 ± 0.004 Å
• c: 13.406 ± 0.005 Å
• α: 74.476 ± 0.004°
• β: 80.638 ± 0.004°
• γ: 77.042 ± 0.004°
• Cell volume: 948.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No