Information card for entry 1506098

Structure parameters

• Formula: C44 H72 O16
• Calculated formula: C44 H72 O16
• SMILES: O1C[C@@H](OC)[C@H](OC)[C@@H](OC)[C@@H]1O[C@@H]1[C@H]([C@H]2O[C@H](C[C@H](OC(=O)C[C@@H]3O[C@H](C[C@H](OC(=O)C2)[C@H]2[C@@H](C2)C)C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)[C@H]3C)[C@H]2[C@@H](C2)C)C1)C
• Title of publication: Total synthesis of the marine natural product (-)-clavosolide A. A showcase for the Petasis-Ferrier union/rearrangement tactic.
• Authors of publication: Smith, 3rd, Amos B; Simov, Vladimir
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3315 - 3318
• a: 8.9947 ± 0.0008 Å
• b: 10.8105 ± 0.0012 Å
• c: 13.9124 ± 0.0015 Å
• α: 81.632 ± 0.01°
• β: 73.88 ± 0.009°
• γ: 67.096 ± 0.007°
• Cell volume: 1196.1 ± 0.2 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No