Information card for entry 2225098

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Chlorophenyl)-3-[4-(2,3,4,6-tetra-<i>O</i>-acetyl-β-D- allopyranosyloxy)phenyl]prop-2-en-1-one
• Formula: C29 H29 Cl O11
• Calculated formula: C29 H29 Cl O11
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2)Cl)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• Title of publication: (<i>E</i>)-1-(4-Chlorophenyl)-3-[4-(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-allopyranosyloxy)phenyl]prop-2-en-1-one
• Authors of publication: Zhang, Kuan; Bai, Xue; Chen, Hua-Feng; Li, Ying; Yin, Shu-Fan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o310
• a: 7.2387 ± 0.0014 Å
• b: 39.239 ± 0.008 Å
• c: 10.297 ± 0.002 Å
• α: 90°
• β: 90.25 ± 0.03°
• γ: 90°
• Cell volume: 2924.7 ± 1 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: 0.0842
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes