Information card for entry 1558331

Structure parameters

• Formula: C31 H48 O6
• Calculated formula: C31 H48 O6
• SMILES: O=C(C1=C(O)[C@@]2(C(=O)[C@@]3([C@H](C[C@H](C1(C)C)C2)C(C)([C@H](C3)C(O)(C)C)C)C(=O)OC)CC=C(C)C)C(C)C
• Title of publication: Hypersonins A-D, Polycyclic Polyprenylated Acylphloroglucinols with a 1,2-<i>seco</i>-Homoadamantane Architecture from <i>Hypericum wilsonii</i>.
• Authors of publication: Xie, Shuangshuang; Tan, Xiaosheng; Liu, Yaping; Duan, Yulin; Chen, Gang; Feng, Hao; Sun, Lingjuan; Huang, Yingying; Guo, Yi; Shi, Zhengyi; Zhou, Yuan; Qi, Changxing; Zhang, Yonghui
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 1804 - 1809
• a: 10.90373 ± 0.00013 Å
• b: 9.73486 ± 0.00011 Å
• c: 14.2878 ± 0.0002 Å
• α: 90°
• β: 102.003 ± 0.0013°
• γ: 90°
• Cell volume: 1483.44 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0275
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No