Information card for entry 4026094

Structure parameters

• Formula: C22 H26 O6
• Calculated formula: C22 H26 O6
• SMILES: O=C1C=C2[C@@](CC1)(C(CC[C@@H]2OC(=O)[C@H](O)c1ccccc1)(C)C)C(=O)OC.O=C1C=C2[C@](CC1)(C(CC[C@H]2OC(=O)[C@@H](O)c1ccccc1)(C)C)C(=O)OC
• Title of publication: Total Synthesis of (\±)-Spiniferin-1 via a Polyfluoroalkanosulfonyl Fluoride Induced Homoallylic Carbocation Rearrangement Reaction
• Authors of publication: Kai Ding; Yun-shan Sun; Wei-Sheng Tian
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1495 - 1498
• a: 10.5615 ± 0.0012 Å
• b: 8.3727 ± 0.0009 Å
• c: 11.8537 ± 0.0012 Å
• α: 90°
• β: 108.972 ± 0.002°
• γ: 90°
• Cell volume: 991.26 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.764
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No