Information card for entry 1512272

Structure parameters

• Formula: C40 H62 O7
• Calculated formula: C40 H62 O7
• SMILES: O1[C@@H](CC2=C3O[C@@H](C[C@]43C[C@@H]([C@@](CCC=C(C)C)([C@](C2=O)(C(=O)C(C)C)C4=O)C)CC=C(C)C)C(O)(C)C)C([C@@H](C1(C)C)CO)(C)C
• Title of publication: Bioactive Polyprenylated Acylphloroglucinol Derivatives from Hypericum cohaerens.
• Authors of publication: Liu, Xia; Yang, Xing-Wei; Chen, Chao-Qun; Wu, Chun-Yan; Zhang, Jing-Jing; Ma, Jun-Zeng; Wang, Huan; Yang, Li-Xin; Xu, Gang
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1612 - 1618
• a: 12.2253 ± 0.0002 Å
• b: 16.6218 ± 0.0002 Å
• c: 18.6036 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3780.37 ± 0.1 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: 0.0423
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No