Information card for entry 2225551

Structure parameters

• Common name: Bruceine A
• Formula: C26 H34 O11
• Calculated formula: C26 H34 O11
• SMILES: O=C1C(=C([C@H]2[C@@](C1)(C)[C@@H]1[C@@]34[C@H](OC(=O)[C@H](OC(=O)CC(C)C)[C@H]3[C@](OC4)([C@@H](O)[C@@H]1O)C(=O)OC)C2)C)O
• Title of publication: Bruceine A
• Authors of publication: Feng, Xue-Huan; Zhang, Yan-Ning; He, Wei-Zhi; Zhang, Lan; Jiang, Hong-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o854 - o855
• a: 9.0337 ± 0.0012 Å
• b: 10.167 ± 0.003 Å
• c: 26.9122 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2471.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes