Information card for entry 1564248

Structure parameters

• Formula: C31 H46 O6
• Calculated formula: C31 H46 O6
• SMILES: O1C(=O)[C@]2(C[C@H](CC=C(C)C)[C@@]3([C@@](C2=O)(C(=O)C(C)C)[C@@H](CC3)C(=O)C[C@H]1C(O)(C)C)C)CC=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: 10.7265 ± 0.0002 Å
• b: 15.4183 ± 0.0003 Å
• c: 16.9237 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2798.92 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0316
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No