Information card for entry 4117012

Structure parameters

• Formula: C33 H36 N4 O16
• Calculated formula: C33 H36 N4 O16
• SMILES: O1[C@H](COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)CC[C@H]2O[C@H](CC[C@H]12)[C@]1(O[C@@]2([C@H](OCCC2)C[C@@H]1OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)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: 13.6105 ± 0.0013 Å
• b: 6.085 ± 0.0006 Å
• c: 20.975 ± 0.002 Å
• α: 90°
• β: 96.585 ± 0.001°
• γ: 90°
• Cell volume: 1725.7 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections: 0.1661
• Weighted residual factors for significantly intense reflections: 0.1418
• Goodness-of-fit parameter for all reflections: 1.622
• Goodness-of-fit parameter for significantly intense reflections: 1.673
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No