Information card for entry 2239561

Structure parameters

• Common name: 1-Deacetoxy-1-oxocaesalmin
• Chemical name: 1-Deacetoxy-1-oxocaesalmin
• Formula: C24 H30 O7
• Calculated formula: C24 H30 O7
• SMILES: CC(=O)O[C@@H]1[C@H]2C(=C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CCC2=O)C
• Title of publication: 1-Deacetoxy-1-oxocaesalmin
• Authors of publication: Feng, Juan; Zhang, Jian-Long; Zhang, Rong-Rong; Ruan, Li-Jun; Jiang, Ren-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o662
• a: 6.7744 ± 0.0001 Å
• b: 17.2209 ± 0.0004 Å
• c: 19.1592 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2235.14 ± 0.08 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: 0.0381
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes