Information card for entry 4024729

Structure parameters

• Formula: C26 H38 O6
• Calculated formula: C26 H38 O6
• SMILES: O1[C@H]([C@H]2[C@@H]([C@H]1CC#C)C(=CC[C@@H]2C(C)C)C)[C@@]1(OC(=O)O[C@H]1CCOC(=O)C(C)(C)C)C
• Title of publication: A Unified Strategy for Enantioselective Total Synthesis of Cladiellin and Briarellin Diterpenes: Total Synthesis of Briarellins E and F and the Putative Structure of Alcyonin and Revision of Its Structure Assignment
• Authors of publication: Olivier Corminboeuf; Larry E. Overman; Lewis D. Pennington
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5458 - 5470
• a: 12.597 ± 0.0005 Å
• b: 7.0432 ± 0.0003 Å
• c: 14.9624 ± 0.0006 Å
• α: 90°
• β: 110.415 ± 0.001°
• γ: 90°
• Cell volume: 1244.13 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No