Information card for entry 7106006

Structure parameters

• Formula: C27 H32 O6
• Calculated formula: C27 H32 O6
• SMILES: [C@@]12(C(=CC(=O)O[C@@H]1c1ccoc1)C(=C)[C@@H](CC2)[C@@]1([C@H](C(C=CC1=O)(C)C)CC(=O)OC)C)C.[C@]12(C(=CC(=O)O[C@H]1c1ccoc1)C(=C)[C@H](CC2)[C@]1([C@@H](C(C=CC1=O)(C)C)CC(=O)OC)C)C
• Title of publication: A Concise Total Synthesis of (±)-Cipadonoid B from Synthetic Azedaralide
• Authors of publication: Jonathan M. Faber; Craig M. Williams
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2258
• a: 8.467 ± 0.0006 Å
• b: 26.236 ± 0.002 Å
• c: 11.2916 ± 0.0007 Å
• α: 90°
• β: 108.651 ± 0.007°
• γ: 90°
• Cell volume: 2376.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No