Information card for entry 2244126

Structure parameters

• Common name: 4'-ethoxy-4-fluorochalcone
• Chemical name: (2<i>E</i>)-1-(4-Ethoxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one
• Formula: C17 H15 F O2
• Calculated formula: C17 H15 F O2
• SMILES: Fc1ccc(cc1)/C=C/C(=O)c1ccc(OCC)cc1
• Title of publication: Crystal structure of (2<i>E</i>)-1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one
• Authors of publication: Bernhard, Merle; Lutter, Jacob C.; Predecki, Allison
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 8
• a: 7.1426 ± 0.0004 Å
• b: 17.0566 ± 0.0009 Å
• c: 11.152 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1358.63 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes