Information card for entry 4133751

Structure parameters

• Formula: C35 H43 Br O4
• Calculated formula: C35 H43 Br O4
• SMILES: BrC[C@@H]1C(=O)[C@H]2[C@]([C@H]3[C@@]41[C@@H]1O[C@@H]1[C@@](CC3)(C4)C)([C@H](OCc1ccccc1)CCC2(C)C)COCc1ccccc1
• Title of publication: Total Synthesis of (-)-Oridonin: An Interrupted Nazarov Approach.
• Authors of publication: Kong, Lingran; Su, Fan; Yu, Hang; Jiang, Zhe; Lu, Yandong; Luo, Tuoping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 51
• Pages of publication: 20048 - 20052
• a: 9.4175 ± 0.0002 Å
• b: 12.3116 ± 0.0002 Å
• c: 12.9079 ± 0.0002 Å
• α: 90°
• β: 96.017 ± 0.002°
• γ: 90°
• Cell volume: 1488.35 ± 0.05 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No