Information card for entry 1547824

Structure parameters

• Formula: C15 H25 I O5
• Calculated formula: C15 H25 I O5
• SMILES: IC[C@@]12OCCC[C@@H]2O[C@@H]([C@H]2OC(O[C@H]2C1)(C)C)CCO
• 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: 10.02693 ± 0.00017 Å
• b: 11.10793 ± 0.00017 Å
• c: 14.3797 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1601.59 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.024
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No