Information card for entry 1545883

Structure parameters

• Formula: C36 H54 O6
• Calculated formula: C36 H54 O6
• SMILES: O(C)C(/C=C/C[C@]1([C@@]2(C(=O)[C@@](CC=C(C)C)(C(=O)C3=C2O[C@H](C(O)(C)C)C3)C[C@@H]1CC=C(C)C)C(=O)C(C)C)C)(C)C
• Title of publication: Tricyclic Polyprenylated Acylphloroglucinols from St John's Wort, Hypericum perforatum.
• Authors of publication: Guo, Yi; Zhang, Na; Chen, Chunmei; Huang, Jinfeng; Li, Xiao-Nian; Liu, Junjun; Zhu, Hucheng; Tong, Qingyi; Zhang, Jinwen; Luo, Zengwei; Xue, Yongbo; Zhang, Yonghui
• Journal of publication: Journal of natural products
• Year of publication: 2017
• a: 10.8783 ± 0.0003 Å
• b: 11.8013 ± 0.0003 Å
• c: 26.178 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3360.68 ± 0.16 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: 0.0333
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No