Information card for entry 4105523

Structure parameters

• Formula: C20 H32 O6
• Calculated formula: C20 H32 O6
• SMILES: OC[C@H]1O[C@@H]2[C@](O[C@@]3([C@H](O[C@@H]4[C@](O[C@H]([C@H](O)C4)C=C)(C3)C)C2)C)(CC1)C
• Title of publication: Synthesis of the C'D'E'F' Domain of Maitotoxin
• Authors of publication: K. C. Nicolaou; Jae Hong Seo; Tsuyoshi Nakamura; Robert J. Aversa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 214 - 219
• a: 10.49 ± 0.002 Å
• b: 6.2315 ± 0.0012 Å
• c: 14.9 ± 0.003 Å
• α: 90°
• β: 92.2 ± 0.03°
• γ: 90°
• Cell volume: 973.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No