Information card for entry 1512381

Structure parameters

• Formula: C31 H46 O12
• Calculated formula: C31 H46 O12
• SMILES: O1C(=O)C[C@H]2OC([C@H]3[C@@]12[C@@H](O)[C@@]12O[C@@](O)([C@@H]4[C@](CC1)([C@@H]4[C@@H]([C@H](O)[C@H]1OC(=O)C(=C1)C)C)C)C(=O)[C@@H]2CC3)(C)C.O.OCC
• Title of publication: Lancolides, Antiplatelet Aggregation Nortriterpenoids with Tricyclo[6.3.0.0(2,11)]undecane-Bridged System from Schisandra lancifolia.
• Authors of publication: Shi, Yi-Ming; Wang, Xin-Bo; Li, Xiao-Nian; Luo, Xiao; Shen, Zi-Ying; Wang, Yi-Ping; Xiao, Wei-Lie; Sun, Han-Dong
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 5068 - 5071
• a: 9.3094 ± 0.0002 Å
• b: 17.5159 ± 0.0003 Å
• c: 18.8567 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3074.82 ± 0.1 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: 0.0398
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No