Information card for entry 1545428

Structure parameters

• Formula: C30 H38 O12
• Calculated formula: C30 H38 O12
• SMILES: O1C(=O)[C@@H]2[C@@](CC[C@]31[C@]1(O)O[C@H]([C@H]3C(=O)OC)C[C@@H]3[C@@]41OC(=O)C[C@H]4OC3(C)C)(C)[C@@H]2[C@@H](/C=C1\C=C(C(=O)O1)C)C.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: 8.6631 ± 0.0005 Å
• b: 12.2511 ± 0.0006 Å
• c: 27.7132 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2941.3 ± 0.3 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: 0.0618
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No