Information card for entry 2224998

Structure parameters

• Chemical name: 6β-Acetoxy-1α,7β,11β,15β-tetrahydroxy-7α,20-epoxy-<i>ent</i>-kaur-16-ene
• Formula: C22 H32 O7
• Calculated formula: C22 H32 O7
• SMILES: O1[C@]2(O)[C@@H](OC(=O)C)[C@@H]3C(CC[C@H](O)[C@]3([C@H]3[C@@]42C[C@@H](C[C@@H]3O)C(=C)[C@H]4O)C1)(C)C
• Title of publication: 6β-Acetoxy-1α,7β,11β,15β-tetrahydroxy-7α,20-epoxy-<i>ent</i>-kaur-16-ene
• Authors of publication: Yan, Fu-Lin; Li, Peng; Di, Xue-Mei; Feng, Chuang; Hou, Rui-Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o295
• a: 9.759 ± 0.003 Å
• b: 6.6712 ± 0.0017 Å
• c: 14.927 ± 0.004 Å
• α: 90°
• β: 90.002 ± 0.004°
• γ: 90°
• Cell volume: 971.8 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0301
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes