Information card for entry 1505389

Structure parameters

• Formula: C31 H40 O11
• Calculated formula: C31 H40 O11
• SMILES: O=C1O[C@@]23[C@H](OC([C@@H]2CC[C@@H]2[C@@]4(O[C@](O)(C2=O)[C@@H]2[C@](CC4)([C@@H]2[C@@H]([C@H](OC(=O)C)[C@H]2OC(=O)C(=C2)C)C)C)[C@@H]3O)(C)C)C1
• Title of publication: Isolation and characterization of biogenetically related highly oxygenated nortriterpenoids from Schisandra chinensis.
• Authors of publication: Huang, Sheng-Xiong; Li, Rong-Tao; Liu, Jing-Ping; Lu, Yang; Chang, Ying; Lei, Chun; Xiao, Wei-Lie; Yang, Li-Bin; Zheng, Qi-Tai; Sun, Han-Dong
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 2079 - 2082
• a: 11.132 ± 0.001 Å
• b: 12.407 ± 0.001 Å
• c: 11.655 ± 0.001 Å
• α: 90°
• β: 107.67 ± 0.01°
• γ: 90°
• Cell volume: 1533.8 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No