Information card for entry 1546916

Structure parameters

• Formula: C21 H28 O7
• Calculated formula: C21 H28 O7
• SMILES: O[C@@]12C(=O)OC([C@@H]1CC[C@H]1[C@]3(O[C@@H]23)C[C@H]2[C@@H]1O[C@@]1(OC(=O)C[C@]21C)CC)(C)C
• Title of publication: Total Synthesis of Schilancidilactones A, B and Schilancitrilactone A, 20-epi-Schilancitrilactone A via Late-stage Nickel-catalyzed cross coupling
• Authors of publication: Wang, Hengtao; Zhang, Xiunan; tang, pingping
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 8.087 ± 0.002 Å
• b: 10.797 ± 0.003 Å
• c: 22.609 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1974.1 ± 0.9 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: 0.0331
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No