Information card for entry 2209806

Structure parameters

• Chemical name: (E)-3-(1,3-Benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
• Formula: C18 H16 O6
• Calculated formula: C18 H16 O6
• SMILES: O1COc2c1cc(cc2)/C=C/C(=O)c1c(O)cc(OC)cc1OC
• Title of publication: (<i>E</i>)-3-(1,3-Benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3517 - o3518
• a: 4.0062 ± 0.0002 Å
• b: 13.6947 ± 0.0009 Å
• c: 27.53 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1510.4 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes