Information card for entry 1542390

Structure parameters

• Formula: C29 H38 O13
• Calculated formula: C29 H32 O13
• SMILES: [C@@H]12CC(=O)O[C@@]31[C@H](C(C)(C)O2)C[C@H]1[C@H]2[C@]4(C[C@H]5[C@]6([C@H]7[C@@](C2=O)([C@@]5([C@H]([C@@H]67)C)[C@]2(C=C(C(=O)O2)C)O4)O)C)[C@@]3(O1)O.O.O.O
• Title of publication: LC-UV-Guided Isolation and Structure Determination of Lancolide E: A Nortriterpenoid with a Tetracyclo[5.4.0.0(2,4).0(3,7)]undecane-Bridged System from a "Talented" Schisandra Plant.
• Authors of publication: Shi, Yi-Ming; Cai, Song-Liang; Li, Xiao-Nian; Liu, Miao; Shang, Shan-Zhai; Du, Xue; Xiao, Wei-Lie; Pu, Jian-Xin; Sun, Han-Dong
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 100 - 103
• a: 9.4429 ± 0.0012 Å
• b: 7.8615 ± 0.001 Å
• c: 37.294 ± 0.005 Å
• α: 90°
• β: 97.23 ± 0.002°
• γ: 90°
• Cell volume: 2746.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1427
• Residual factor for significantly intense reflections: 0.1414
• Weighted residual factors for significantly intense reflections: 0.346
• Weighted residual factors for all reflections included in the refinement: 0.3474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No