Information card for entry 2223800

Structure parameters

• Chemical name: 3-(4-Acetoxyphenyl)-4-oxo-4<i>H</i>-1-benzopyran-5,7-diyl diacetate
• Formula: C21 H16 O8
• Calculated formula: C21 H16 O8
• SMILES: c1c(c(=O)c2c(cc(cc2o1)OC(=O)C)OC(=O)C)c1ccc(cc1)OC(=O)C
• Title of publication: 3-(4-Acetoxyphenyl)-4-oxo-4<i>H</i>-1-benzopyran-5,7-diyl diacetate
• Authors of publication: Li, Huan-Qiu; Luo, Yin; Li, Dong-Dong; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2866
• a: 7.6144 ± 0.0014 Å
• b: 10.6755 ± 0.0019 Å
• c: 12.533 ± 0.002 Å
• α: 72.489 ± 0.003°
• β: 73.848 ± 0.003°
• γ: 74.762 ± 0.003°
• Cell volume: 915.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes