Information card for entry 1547823

Structure parameters

• Formula: C16 H26.5 O7.25
• Calculated formula: C16 H26.5 O7.25
• SMILES: O.O1C(O[C@@H]2[C@H]1[C@H](O[C@@H]1[C@@](OCCC1)(C2)CO)CC(=O)OC)(C)C
• Title of publication: Synthesis of the ABC Substructure of Brevenal by Sequential exo-Mode Oxacyclizations of Acyclic Polyene Precursors.
• Authors of publication: Hurtak, Jessica A.; McDonald, Frank E.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6036 - 6039
• a: 19.911 ± 0.01 Å
• b: 5.551 ± 0.003 Å
• c: 30.35 ± 0.02 Å
• α: 90°
• β: 95.908 ± 0.008°
• γ: 90°
• Cell volume: 3337 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No