Information card for entry 1542947

Structure parameters

• Formula: C29 H42 O4
• Calculated formula: C29 H42 O4
• SMILES: O1[C@]2(CC[C@H]3C(C)(C)C[C@@H]3C(=C)CC[C@@H]2CC2=C1C(C(=O)C(=C2O)C(=O)[C@H](CC)C)(C)C)C
• Title of publication: Hyperjapones A-E, Terpenoid Polymethylated Acylphloroglucinols from Hypericum japonicum.
• Authors of publication: Yang, Xing-Wei; Li, Yan-Ping; Su, Jia; Ma, Wei-Guang; Xu, Gang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1876 - 1879
• a: 11.0867 ± 0.0004 Å
• b: 10.5463 ± 0.0004 Å
• c: 11.7485 ± 0.0004 Å
• α: 90°
• β: 109.197 ± 0.001°
• γ: 90°
• Cell volume: 1297.29 ± 0.08 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: 0.071
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No