Information card for entry 1529447

Structure parameters

• Formula: C35 H40 O9
• Calculated formula: C35 H40 O9
• SMILES: O(C(=O)/C=C/c1ccccc1)[C@@H]1[C@@]2([C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)C[C@H]([C@@]32OC([C@H](C1)C3)(C)C)C)COC(=O)C
• Title of publication: Natural β-Dihydroagarofuran-Type Sesquiterpenoids as Cognition-Enhancing and Neuroprotective Agents from Medicinal Plants of the Genus Celastrus.
• Authors of publication: Ning, Ruonan; Lei, Yun; Liu, Shuangzhu; Wang, Huan; Zhang, Rujun; Wang, Wei; Zhu, Yingdong; Zhang, Haiyan; Zhao, Weimin
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 9
• Pages of publication: 2175 - 2186
• a: 9.1983 ± 0.0002 Å
• b: 18.6272 ± 0.0004 Å
• c: 18.7098 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3205.71 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No