Information card for entry 2223881

Structure parameters

• Chemical name: 1α,11α,15β-Triacetoxy-7β-hydroxy-7α,20-epoxy-<i>ent</i>-kaur-16-en-6-one
• Formula: C26 H34 O9
• Calculated formula: C26 H34 O9
• SMILES: O1[C@]2(O)C(=O)[C@@H]3C(CC[C@H](OC(=O)C)[C@]3([C@H]3[C@@]42C[C@@H](C[C@H]3OC(=O)C)C(=C)[C@H]4OC(=O)C)C1)(C)C
• Title of publication: 1α,11α,15β-Triacetoxy-7β-hydroxy-7α,20-epoxy-<i>ent</i>-kaur-16-en-6-one
• Authors of publication: Yan, Fu-Lin; Di, Xue-Mei; Feng, Chuang; Hou, Rei-Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2770
• a: 11.3317 ± 0.0005 Å
• b: 11.5061 ± 0.0004 Å
• c: 19.0663 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2485.93 ± 0.16 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0851
• 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