Information card for entry 1555720

Structure parameters

• Formula: C29.64 H34.56 O10.36
• Calculated formula: C29.64 H34.56 O10.36
• SMILES: [C@H]12[C@H](C(=O)O[C@@]32[C@H](C(C)(O1)C)CC=C1[C@@]2(C[C@]4([C@]5(CC(=O)O[C@H]5[C@H](C)[C@H]4[C@]42OC(=O)C(=C4)C)C)C1=O)C3)O.CO
• Title of publication: Schincalide A, a Schinortriterpenoid with a Tricyclo[5.2.1.0(1,6)]decane-Bridged System from the Stems and Leaves of Schisandra incarnate.
• Authors of publication: Zhou, Ming; Liu, Ye; Song, Jian; Peng, Xiao-Gang; Cheng, Qi; Cao, Hui; Xiang, Ming; Ruan, Han-Li
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 4558 - 4561
• a: 6.9086 ± 0.0004 Å
• b: 13.0711 ± 0.0008 Å
• c: 29.2663 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2642.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No