Information card for entry 1545427

Structure parameters

• Formula: C31 H40 O14
• Calculated formula: C31 H40 O14
• SMILES: O1C(=O)[C@H]2[C@@H]([C@@H](/C=C3/OC(=O)C(=C3)C)C)[C@]2(CC[C@]21[C@@]1(O[C@H]([C@H]2C(=O)OCC)C[C@@H]2[C@@]31OC(=O)C[C@H]3OC2(C)C)O)C.O.O.O
• Title of publication: Spiroschincarins A-E: Five Spirocyclic Nortriterpenoids from the Fruit of Schisandra incarnata.
• Authors of publication: Song, Jian; Liu, Ye; Zhou, Ming; Cao, Hui; Peng, Xiao-Gang; Liang, Jing-Jing; Zhao, Xiao-Ya; Xiang, Ming; Ruan, Han-Li
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1196 - 1199
• a: 11.627 ± 0.002 Å
• b: 32.192 ± 0.006 Å
• c: 8.9821 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3362 ± 1.1 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: 0.0727
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1973
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No