Information card for entry 1564250

Structure parameters

• Formula: C27 H42 O7
• Calculated formula: C27 H42 O7
• SMILES: O1C(C)(C)[C@H](O)CC(=O)C[C@@H]([C@@]2([C@@]3(C1=O)[C@]1(O[C@@H]2C[C@@H]3C(O1)(C)C)C(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: 10.1381 ± 0.0001 Å
• b: 12.1522 ± 0.0001 Å
• c: 10.7853 ± 0.0001 Å
• α: 90°
• β: 104.64°
• γ: 90°
• Cell volume: 1285.61 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0258
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No