Information card for entry 7159610

Structure parameters

• Formula: C30 H50 O6
• Calculated formula: C30 H50 O6
• SMILES: O[C@H]1[C@H]2[C@@](C)(CC[C@H]3C(C)([C@@H](O)CC[C@]23C)C)[C@@]2(CC[C@]3(C(=O)O)[C@@H](CC(CC3)(C)C)[C@]12C=O)C.O
• Title of publication: Gram-scale synthesis of alstoscholarinoid B <i>via</i> a bio-inspired strategy.
• Authors of publication: He, Long; Zhang, Wenting; Zhang, Xiaocheng; Wu, Xiaohui; Han, Yimeng; Yan, Jiahang; Xie, Weiqing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 47
• Pages of publication: 9346 - 9355
• a: 9.2344 ± 0.0005 Å
• b: 16.0149 ± 0.0009 Å
• c: 17.8661 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2642.2 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0582
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No