Information card for entry 4117010

Structure parameters

• Formula: C22 H38 O5
• Calculated formula: C22 H38 O5
• SMILES: O1C(C)(C)CC[C@H]2O[C@H](CC[C@H]12)[C@@]1(O[C@]2([C@@H](OC(CC2)(C)C)C[C@H]1O)C)C
• Title of publication: The Stereochemical Assignment and Conformational Analysis of the V/W-Ring Juncture of Maitotoxin
• Authors of publication: Laura R. Cook; Hitoshi Oinuma; Marcus A. Semones; Yoshito Kishi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 7928 - 7937
• a: 6.328 ± 0.003 Å
• b: 16.743 ± 0.008 Å
• c: 21.03 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2228 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1371
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections: 0.1824
• Weighted residual factors for significantly intense reflections: 0.1409
• Goodness-of-fit parameter for all reflections: 1.214
• Goodness-of-fit parameter for significantly intense reflections: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No