Information card for entry 1516096

Structure parameters

• Formula: C29 H39 O11.5
• Calculated formula: C29 H36 O11.5
• SMILES: O.O=C1O[C@]23C[C@]4(O)[C@@H]([C@H]5O[C@@]6(OC(=O)C[C@@]6([C@H]5C4)C)[C@@H](/C=C/4OC(=O)C(=C4)C)C)CC[C@H]2[C@](O[C@@H]3C1)(C)CO.O
• Title of publication: Schilancitrilactones A-C: three unique nortriterpenoids from Schisandra lancifolia.
• Authors of publication: Luo, Xiao; Shi, Yi-Ming; Luo, Rong-Hua; Luo, Shi-Hong; Li, Xiao-Nian; Wang, Rui-Rui; Li, Sheng-Hong; Zheng, Yong-Tang; Du, Xue; Xiao, Wei-Lie; Pu, Jian-Xin; Sun, Han-Dong
• Journal of publication: Organic Letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1286 - 1289
• a: 20.2712 ± 0.0005 Å
• b: 6.8588 ± 0.0002 Å
• c: 21.9489 ± 0.0006 Å
• α: 90°
• β: 109.756 ± 0.001°
• γ: 90°
• Cell volume: 2872.07 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 1507152
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No