Information card for entry 2201126

Structure parameters

• Chemical name: 2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-3,8-dimethyl-4H-1-benzopyran-4-one
• Formula: C21 H22 O6
• Calculated formula: C21 H22 O6
• SMILES: O(c1cc(OC)c(c2oc(c(c(=O)c12)C)c1cc(OC)c(OC)cc1)C)C
• Title of publication: 2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-3,8-dimethyl-4<i>H</i>-1-benzopyran-4-one
• Authors of publication: Stomberg, Rolf; Langer, Vratislav; Hauteville, Marcelle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o506 - o508
• a: 19.3584 ± 0.0002 Å
• b: 7.6117 ± 0.0001 Å
• c: 26.1758 ± 0.0004 Å
• α: 90°
• β: 107.7 ± 0.001°
• γ: 90°
• Cell volume: 3674.43 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes