Information card for entry 1542492

Structure parameters

• Chemical name: 3,5,7-Triacetoxy-2-(3,4-diacetoxyphenyl)-4<i>H</i>-1-benzopyran-4-one
• Formula: C25 H20 O12
• Calculated formula: C25 H20 O12
• SMILES: O=C(Oc1cc(OC(=O)C)cc2OC(=C(OC(=O)C)C(=O)c12)c1cc(OC(=O)C)c(OC(=O)C)cc1)C
• Title of publication: 3,5,7-Triacetoxy-2-(3,4-diacetoxyphenyl)-4<i>H</i>-1-benzopyran-4-one
• Authors of publication: Moriguchi, Tetsuji; Sakao, Kozue; Hou, De-Xing; Yoza, Kenji
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x160028
• a: 20.944 ± 0.006 Å
• b: 9.316 ± 0.003 Å
• c: 24.309 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4743 ± 2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.156
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes