Information card for entry 2227880

Structure parameters

• Chemical name: (<i>E</i>)-1-(3,5-Difluorophenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
• Formula: C17 H14 F2 O3
• Calculated formula: C17 H14 F2 O3
• SMILES: COc1cc(OC)ccc1/C=C/C(=O)c1cc(F)cc(c1)F
• Title of publication: (<i>E</i>)-1-(3,5-Difluorophenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Huang, Tanxiao; Zhang, Dongdong; Yang, Quanzhi; Wei, Xiaoyan; Wu, Jianzhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2518
• a: 7.8047 ± 0.0008 Å
• b: 11.2591 ± 0.0012 Å
• c: 17.008 ± 0.0018 Å
• α: 81.407 ± 0.002°
• β: 81.231 ± 0.002°
• γ: 76.319 ± 0.002°
• Cell volume: 1425.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes