Information card for entry 2231495

Structure parameters

• Chemical name: (<i>E</i>)-3-(2<i>H</i>-1,3-benzodioxol-5-yl)-1-(7-hydroxy-5-methoxy- 2,2-dimethylchroman-8-yl)prop-2-en-1-one
• Formula: C22 H22 O6
• Calculated formula: C22 H22 O6
• SMILES: O1C(C)(C)CCc2c1c(c(O)cc2OC)C(=O)/C=C/c1ccc2OCOc2c1
• Title of publication: (<i>E</i>)-3-(2<i>H</i>-1,3-Benzodioxol-5-yl)-1-(7-hydroxy-5-methoxy-2,2-dimethylchroman-8-yl)prop-2-en-1-one
• Authors of publication: Ahmad, Farediah; Hashim, Nur Athirah; Basar, Norazah; Awang, Khalijah; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2301
• a: 9.4531 ± 0.0007 Å
• b: 10.4462 ± 0.0008 Å
• c: 10.8426 ± 0.0008 Å
• α: 113.866 ± 0.001°
• β: 90.12 ± 0.001°
• γ: 109.882 ± 0.001°
• Cell volume: 908.55 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes