Information card for entry 4133750

Structure parameters

• Formula: C33 H40 O3
• Calculated formula: C33 H40 O3
• SMILES: O(Cc1ccccc1)C[C@]12[C@@H](C(CC[C@H]1OCc1ccccc1)(C)C)C(=O)[C@@]13[C@H]2CC[C@](C1)(C)C=C3
• 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: 9.9501 ± 0.0001 Å
• b: 16.1588 ± 0.0002 Å
• c: 17.0386 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2739.49 ± 0.05 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.0343
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No