Information card for entry 2238036

Structure parameters

• Chemical name: (<i>E</i>)-3-[4-(Difluoromethoxy)-3-hydroxyphenyl]-1-phenylprop-2-en-1-one
• Formula: C16 H12 F2 O3
• Calculated formula: C16 H12 F2 O3
• SMILES: FC(Oc1ccc(cc1O)/C=C/C(=O)c1ccccc1)F
• Title of publication: (<i>E</i>)-3-[4-(Difluoromethoxy)-3-hydroxyphenyl]-1-phenylprop-2-en-1-one
• Authors of publication: Srinivasan, Thothadri; Senthilkumar, Govindaraj; Neelakandan, Kaliaperumal; Manikandan, Haridoss; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o812
• a: 17.188 ± 0.0011 Å
• b: 4.1124 ± 0.0003 Å
• c: 19.6699 ± 0.0013 Å
• α: 90°
• β: 106.289 ± 0.004°
• γ: 90°
• Cell volume: 1334.54 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1204
• 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