Information card for entry 1505401

Structure parameters

• Formula: C26 H32 O6
• Calculated formula: C26 H32 O6
• SMILES: O1CC=CC[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]([C@H](C=C[C@H]4O[C@H]3[C@@H]([C@@H]12)OCc1ccccc1)O)CC=C
• Title of publication: Rapid synthesis of the A-E fragment of ciguatoxin CTX3C.
• Authors of publication: Clark, J. Stephen; Conroy, Joanne; Blake, Alexander J.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 2091 - 2094
• a: 4.5818 ± 0.0013 Å
• b: 13.616 ± 0.004 Å
• c: 36.927 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2303.7 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.7848 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No