Information card for entry 4117013

Structure parameters

• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: O1[C@@H](OC[C@]2(O[C@@]3([C@H](OC(CC3)(C)C)C[C@H]12)C)C)c1ccccc1
• 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: 5.7155 ± 0.0005 Å
• b: 11.0402 ± 0.0011 Å
• c: 28.497 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1798.2 ± 0.3 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: 0.0977
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections: 0.1515
• Weighted residual factors for significantly intense reflections: 0.1234
• Goodness-of-fit parameter for all reflections: 1.157
• Goodness-of-fit parameter for significantly intense reflections: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No