Information card for entry 2209492

Structure parameters

• Chemical name: (E)-3-(1,3-benzodioxol-5-yl)-1-phenyl-2-propen-1-one
• Formula: C16 H12 O3
• Calculated formula: C16 H12 O3
• SMILES: c1ccccc1C(=O)/C=C/c1ccc2c(c1)OCO2
• Title of publication: (<i>E</i>)-3-(1,3-Benzodioxol-5-yl)-1-phenyl-2-propen-1-one
• Authors of publication: Xu-Hong Yang; Ming-Hu Wu; Wei-Dong Zou; Chuan Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3117 - o3118
• a: 11.4464 ± 0.0011 Å
• b: 7.5202 ± 0.0007 Å
• c: 28.277 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2434.1 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes