Information card for entry 8107038

Structure parameters

• Formula: C22 H30 O6
• Calculated formula: C22 H30 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)C5=O)O)(C)C)OC(=O)C
• Title of publication: Crystal structure of ent-1β-acetoxy-7α,14α-di-hydroxy-7β,20-epoxykaur-16-en-15-one, C22H30O6
• Authors of publication: Ye, Jiang-Hai; Zhang, Jing-Jie; Zhao, Chen-Liang; Zhang, Qi-Long; 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: 889 - 890
• a: 11.1339 ± 0.0016 Å
• b: 6.1262 ± 0.0009 Å
• c: 14.771 ± 0.002 Å
• α: 90°
• β: 103.567 ± 0.005°
• γ: 90°
• Cell volume: 979.4 ± 0.2 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: 0.0467
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No