Information card for entry 2219073

Structure parameters

• Common name: 5,7-Dimethoxy-2'-flavonyl 4-toluenesulfonate
• Chemical name: 2-(5,7-Dimethoxy-4-oxo-4H-chromen-2-yl)phenyl 4-toluenesulfonate
• Formula: C24 H20 O7 S
• Calculated formula: C24 H20 O7 S
• SMILES: S(=O)(=O)(Oc1ccccc1c1oc2cc(OC)cc(OC)c2c(=O)c1)c1ccc(cc1)C
• Title of publication: 2-(5,7-Dimethoxy-4-oxo-4<i>H</i>-chromen-2-yl)phenyl 4-toluenesulfonate
• Authors of publication: Ramachandran, G.; Suresh, R.; Chakkaravarthi, G.; Kanakam, Charles Christopher; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1576
• a: 7.373 ± 0.002 Å
• b: 21.011 ± 0.006 Å
• c: 13.969 ± 0.004 Å
• α: 90°
• β: 98.972 ± 0.005°
• γ: 90°
• Cell volume: 2137.5 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes