Information card for entry 4124731

Structure parameters

• Formula: C17 H24 O4
• Calculated formula: C17 H24 O4
• SMILES: [C@]12(C(=C[C@@H]([C@@H](C)O2)C)C)[C@H]([C@@H]2[C@H](C(=O)[C@]1(C(=O)O2)C)C)C
• Title of publication: A Highly Convergent and Biomimetic Total Synthesis of Portentol.
• Authors of publication: Cheng, Bichu; Trauner, Dirk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 43
• Pages of publication: 13800 - 13803
• a: 7.0783 ± 0.0006 Å
• b: 14.0477 ± 0.0013 Å
• c: 16.4886 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1639.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No