Information card for entry 1505390

Structure parameters

• Formula: C29 H38 O12
• Calculated formula: C29 H38 O12
• SMILES: O1C(=O)C[C@@]2(O)OC([C@@H]3CC=C4[C@@]5(O[C@]6(O[C@H]7[C@H](OC(=O)[C@H]7C)[C@@H]7[C@H]6[C@](CC5)(C(=O)[C@H]7C)C)C4=O)C[C@]123)(C)C.O.O
• Title of publication: Isolation and characterization of biogenetically related highly oxygenated nortriterpenoids from Schisandra chinensis.
• Authors of publication: Huang, Sheng-Xiong; Li, Rong-Tao; Liu, Jing-Ping; Lu, Yang; Chang, Ying; Lei, Chun; Xiao, Wei-Lie; Yang, Li-Bin; Zheng, Qi-Tai; Sun, Han-Dong
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 2079 - 2082
• a: 8.214 ± 0.002 Å
• b: 15.608 ± 0.005 Å
• c: 11.522 ± 0.003 Å
• α: 90°
• β: 90.982 ± 0.004°
• γ: 90°
• Cell volume: 1477 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0928
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No