Information card for entry 2227499

Structure parameters

• Common name: (2<i>RS</i>,3<i>RS</i>)-3,5,7-triacetoxy-2-(3,4,5- triacetoxyphenyl)-4<i>H</i>-1-benzopyran-4-one or dihydromyricetin hexaacetate
• Chemical name: 2,3-diacetoxy-5-[(2<i>RS</i>,3<i>RS</i>)-3,5,7-triacetoxy- 4-oxochromen-2-yl]phenyl acetate
• Formula: C27 H24 O14
• Calculated formula: C27 H24 O14
• SMILES: O1[C@@H]([C@@H](OC(=O)C)C(=O)c2c(OC(=O)C)cc(OC(=O)C)cc12)c1cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c1.O1[C@H]([C@H](OC(=O)C)C(=O)c2c(OC(=O)C)cc(OC(=O)C)cc12)c1cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c1
• Title of publication: Dihydromyricetin hexaacetate
• Authors of publication: Li, Wei; Bhadbhade, Mohan; Hook, James; Zhao, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2627
• a: 7.7979 ± 0.0002 Å
• b: 11.6652 ± 0.0003 Å
• c: 16.2083 ± 0.0004 Å
• α: 96.889 ± 0.001°
• β: 97.6 ± 0.001°
• γ: 109.085 ± 0.001°
• Cell volume: 1359.97 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes