Information card for entry 1502290

Structure parameters

• Formula: C29 H44 O14
• Calculated formula: C29 H36 O14
• SMILES: O1C(=O)C[C@@H]2[C@@]31C[C@@]14O[C@]([C@@]5(O[C@H]([C@H]3C(O2)(C)C)C[C@H]45)O)(C[C@](CC1)(C(=O)[C@H](/C=C1\OC(=O)C(=C1)C)C)C)O.O.O.O.O
• Title of publication: Schicagenins A-C: three cagelike nortriterpenoids from leaves and stems of Schisandra chinensis.
• Authors of publication: Shi, Yi-Ming; Li, Xing-Yao; Li, Xiao-Nian; Luo, Xiao; Xue, Yong-Bo; Liang, Cheng-Qin; Zou, Juan; Kong, Ling-Mei; Li, Yan; Pu, Jian-Xin; Xiao, Wei-Lie; Sun, Han-Dong
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 3848 - 3851
• a: 11.1986 ± 0.0002 Å
• b: 12.092 ± 0.0002 Å
• c: 23.6 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3195.76 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No