Information card for entry 1529256

Structure parameters

• Formula: C27 H42 O11
• Calculated formula: C27 H42 O11
• SMILES: O[C@@H]1[C@H](OC(=O)C)[C@@](O)([C@H](OC(=O)/C(=C\C)C)[C@H](O)[C@H]1C(=C)[C@@H](O)C[C@@H](OC(=O)C(=C\C)/C)C(O)(C)C)C
• Title of publication: Bisabolane-Type Sesquiterpenoids from the Whole Plant of Parasenecio rubescens.
• Authors of publication: Jin, An; Wu, Wen-Ming; Yu, Heng-Yi; Zhou, Ming; Liu, Ye; Tian, Tian; Ruan, Han-Li
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 8
• Pages of publication: 2057 - 2066
• a: 10.5266 ± 0.0002 Å
• b: 14.2874 ± 0.0002 Å
• c: 18.9078 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2843.69 ± 0.08 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: 0.0292
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No