Information card for entry 8107040

Structure parameters

• Formula: C22 H32 O6
• Calculated formula: C22 H32 O6
• SMILES: [C@@H]1(CCC([C@H]2C[C@@]3([C@]45[C@H]([C@]12CO3)CC[C@H]([C@H]4O)C(=C)[C@H]5O)O)(C)C)OC(=O)C
• Title of publication: Crystal structure of 7β,14β,15β-trihydroxy-1α-acetoxy-7α,20-epoxy-ent-kaurane, C22H32O6
• Authors of publication: Lv, Jun; Ye, Jiang-Hai; Yang, Li-Yong; Zhao, Chen-Liang; Zhang, Jing-Jie; Pan, Lu-Tai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 893 - 894
• a: 9.111 ± 0.003 Å
• b: 9.535 ± 0.003 Å
• c: 11.331 ± 0.004 Å
• α: 90°
• β: 92.703 ± 0.004°
• γ: 90°
• Cell volume: 983.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No