Information card for entry 7110828

Structure parameters

• Formula: C23 H26 O7
• Calculated formula: C23 H26 O7
• SMILES: O=C(O[C@H]1C(=O)O[C@@H](C(=O)CC=CC1)[C@H]1OC2(OC1)CCCCC2)c1ccccc1
• Title of publication: The vitamin C route to the ciguatoxins: enantioselective synthesis of a ring F building block
• Authors of publication: Bond, Silas; Perlmutter, Patrick
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 567
• a: 10.1336 ± 0.0002 Å
• b: 9.5207 ± 0.0002 Å
• c: 11.1957 ± 0.0002 Å
• α: 90°
• β: 104.75 ± 0.001°
• γ: 90°
• Cell volume: 1044.55 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No