Information card for entry 2218632

Structure parameters

• Chemical name: 4-(7-Acetoxy-6-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)phenyl acetate
• Formula: C21 H18 O7
• Calculated formula: C21 H18 O7
• SMILES: COc1cc2c(cc1OC(=O)C)oc(=O)c(c2C)c1ccc(cc1)OC(=O)C
• Title of publication: 4-(7-Acetoxy-6-methoxy-4-methyl-2-oxo-2<i>H</i>-chromen-3-yl)phenyl acetate
• Authors of publication: Jiang, Hao; Xia, Peng; Zhang, Qian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1230
• a: 8.142 ± 0.003 Å
• b: 11.167 ± 0.004 Å
• c: 11.756 ± 0.004 Å
• α: 65.13 ± 0.004°
• β: 75.392 ± 0.004°
• γ: 79.055 ± 0.004°
• Cell volume: 934.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.2281
• Weighted residual factors for all reflections included in the refinement: 0.2537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes