Information card for entry 2222870

Structure parameters

• Chemical name: (<i>E</i>)-4-(β-D-Allopyranosyloxy)cinnamyl 4-bromophenyl ketone ethanol solvate
• Formula: C23 H27 Br O8
• Calculated formula: C23 H27 Br O8
• SMILES: Brc1ccc(C(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2)cc1.OCC
• Title of publication: (<i>E</i>)-4-(β-<small>D</small>-Allopyranosyloxy)cinnamyl 4-bromophenyl ketone ethanol solvate
• Authors of publication: Yin, Xiu-Juan; Bai, Xue; Zheng, Lei; Li, Ying; Yin, Shu-Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o2044
• a: 10.977 ± 0.002 Å
• b: 7.6518 ± 0.0015 Å
• c: 13.259 ± 0.003 Å
• α: 90°
• β: 92.08 ± 0.03°
• γ: 90°
• Cell volume: 1112.9 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.748
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes