Information card for entry 2220976

Structure parameters

• Chemical name: <i>E</i>-[4-(β-D-Allopyranosyloxy)phenyl]-1-(4-chlorophenyl)prop-2-enone ethanol solvate
• Formula: C23 H27 Cl O8
• Calculated formula: C23 H27 Cl O8
• SMILES: Clc1ccc(C(=O)/C=C/c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@@H](O)[C@H]3O)CO)cc2)cc1.OCC
• Title of publication: <i>E</i>-[4-(β-<small>D</small>-Allopyranosyloxy)phenyl]-1-(4-chlorophenyl)prop-2-enone ethanol solvate
• Authors of publication: Yang, Cong-ling; Luo, Hua-ling; Yin, Xiu-juan; Li, Ying; Yin, Shu-fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o634
• a: 11 ± 0.005 Å
• b: 7.712 ± 0.003 Å
• c: 13.213 ± 0.004 Å
• α: 90°
• β: 92.08 ± 0.02°
• γ: 90°
• Cell volume: 1120.1 ± 0.8 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes