Information card for entry 1564251

Structure parameters

• Formula: C28 H44 O4
• Calculated formula: C28 H44 O4
• SMILES: OC([C@H]1C(=O)[C@]2(C(=O)[C@H](CC=C(C)C)C[C@@H]([C@]2(CC1)C)CC=C(C)C)C(=O)C(C)C)(C)C
• Title of publication: Unprecedented Polycyclic Polyprenylated Acylphloroglucinols with Anti-Alzheimer’s Activity from St. John’s Wort
• Authors of publication: Guo, Yi; Huang, Fang; Sun, Weiguang; Zhou, Yuan; Chen, Chunmei; Qi, Changxing; Yang, Jing; Li, Xiao-Nian; Luo, Zengwei; Zhu, Hucheng; Wang, Xiaochuan; Zhang, Yonghui
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 6.9847 ± 0.0001 Å
• b: 43.8208 ± 0.0007 Å
• c: 8.6936 ± 0.0001 Å
• α: 90°
• β: 90.047 ± 0.001°
• γ: 90°
• Cell volume: 2660.89 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No