Information card for entry 4102419

Structure parameters

• Formula: C17 H28 O4
• Calculated formula: C17 H28 O4
• SMILES: OC[C@@]12[C@@H]([C@@H]([C@]3([C@@H]1O)CC[C@H]([C@@H]3O)C(O)(C)C)CC2)C=C.OC[C@]12[C@H]([C@H]([C@@]3([C@H]1O)CC[C@@H]([C@H]3O)C(O)(C)C)CC2)C=C
• Title of publication: Total Synthesis and Structural Revision of Vannusals A and B: Synthesis of the True Structures of Vannusals A and B
• Authors of publication: K. C. Nicolaou; Adrian Ortiz; Hongjun Zhang; Graziano Guella
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 7153 - 7176
• a: 7.552 ± 0.0015 Å
• b: 10.867 ± 0.002 Å
• c: 19.923 ± 0.004 Å
• α: 101.99 ± 0.03°
• β: 94.72 ± 0.03°
• γ: 90.48 ± 0.03°
• Cell volume: 1593.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2491
• Residual factor for significantly intense reflections: 0.1097
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.2166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No