Information card for entry 1564249

Structure parameters

• Formula: C29 H44 O6
• Calculated formula: C29 H44 O6
• SMILES: O1C(C)([C@H](O)CC2=C1[C@]1([C@@]([C@@H](CC=C(C)C)C2)(CC[C@@H]2[C@]1(O)C(=O)OC2(C)C)C)C(=O)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: 11.434 ± 0.0003 Å
• b: 11.8435 ± 0.0004 Å
• c: 20.1913 ± 0.0006 Å
• α: 90°
• β: 95.01 ± 0.001°
• γ: 90°
• Cell volume: 2723.83 ± 0.14 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: 0.0566
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No