Information card for entry 2210961

Structure parameters

• Chemical name: 1α,6,11β,15β-Tetraacetoxy-6,7-seco-7,20-olide-ent-kaur-16-ene
• Formula: C28 H38 O10
• Calculated formula: C28 H38 O10
• SMILES: O1C(=O)[C@]23[C@H]([C@@]4([C@@H](OC(=O)C)CCC([C@H]4COC(=O)C)(C)C)C1)[C@@H](OC(=O)C)C[C@H](C2)C(=C)[C@H]3OC(=O)C
• Title of publication: 1α,6,11β,15β-Tetraacetoxy-6,7-seco-7,20-olide-<i>ent</i>-kaur-16-ene
• Authors of publication: He, Zhi-An; Ma, Xing-Ke; Zhang, Ji-Xia; Bai, Su-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5223 - o5224
• a: 11.144 ± 0.002 Å
• b: 14.352 ± 0.002 Å
• c: 17.151 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2743.1 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0907
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes