Information card for entry 8107039

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)[C@H](C[C@H](C4)C(=C)C5=O)OC(=O)C)O)(C)C)O
• Title of publication: Crystal structure of 1α,7β-dihydroxy-11β-acetoxy-ent-7β,20-epoxykaur-16-en-15-one, C22H30O6
• Authors of publication: Liu, Ya-Hua; Zhang, Jing-Jie; Ye, Jiang-Hai; Zhao, Chen-Liang; 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: 891 - 892
• a: 5.979 ± 0.004 Å
• b: 16.735 ± 0.012 Å
• c: 20.323 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2033 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0888
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No