Information card for entry 2209337

Structure parameters

• Chemical name: (+)-(3'R)-Angeroyloxy-4'-oxo-3',4'-dihydroseselin
• Formula: C19 H18 O6
• Calculated formula: C19 H18 O6
• SMILES: O1C([C@@H](OC(=O)/C(=C\C)C)C(=O)c2c3OC(=O)C=Cc3ccc12)(C)C
• Title of publication: (+)-(3'<i>R</i>)-Angeloxyloxy-4'-oxo-3',4'-dihydroseselin (Pd‒Ib)
• Authors of publication: Xiao-Bing Wang; Yun-Rong Shi; Ling-Yi Kong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2505 - o2507
• a: 7.218 ± 0.002 Å
• b: 12.896 ± 0.003 Å
• c: 18.531 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1724.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes