Information card for entry 1542945

Structure parameters

• Formula: C28 H40 O4
• Calculated formula: C28 H40 O4
• SMILES: OC1=C(C(=O)C(C2=C1C[C@@H]1CC/C(=C/CC(/C=C/C[C@]1(O2)C)(C)C)C)(C)C)C(=O)C(C)C.OC1=C(C(=O)C(C2=C1C[C@H]1CC/C(=C/CC(/C=C/C[C@@]1(O2)C)(C)C)C)(C)C)C(=O)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: 11.2485 ± 0.0003 Å
• b: 11.2825 ± 0.0003 Å
• c: 20.3694 ± 0.0006 Å
• α: 90°
• β: 100.559 ± 0.001°
• γ: 90°
• Cell volume: 2541.33 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No