Information card for entry 1503701

Structure parameters

• Formula: C29 H38 O12
• Calculated formula: C29 H38 O12
• SMILES: O1[C@@H]2CC(=O)O[C@@]32[C@H]([C@@]1(CO)C)CC[C@]1(O)[C@@]2(O[C@]4(O[C@]5(OC(=O)[C@H](C5)C)[C@@H]5[C@H]4[C@](CC2)(C(=O)[C@H]5C)C)C1=O)C3.O
• Title of publication: Bioactive Nortriterpenoids from Schisandra grandiflora.
• Authors of publication: Xiao, Wei-Lie; Gong, Yan-Qing; Wang, Rui-Rui; Weng, Zhi-Ying; Luo, Xiao; Li, Xiao-Nian; Yang, Guang-Yu; He, Fei; Pu, Jian-Xin; Yang, Liu-Meng; Zheng, Yong-Tang; Lu, Yang; Sun, Han-Dong
• Journal of publication: Journal of natural products
• Year of publication: 2009
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1678 - 1681
• a: 12.406 ± 0.001 Å
• b: 13.593 ± 0.001 Å
• c: 16.49 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2780.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0605
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No