Information card for entry 2237681

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Fluorophenyl)‒3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one monohydrate
• Formula: C16 H15 F O4
• Calculated formula: C16 H15 F O4
• SMILES: Fc1ccc(C(=O)/C=C/c2ccc(O)c(OC)c2)cc1.O
• Title of publication: The chalcone derivative (<i>E</i>)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one monohydrate
• Authors of publication: Payton-Stewart, Florastina; Ravi Kiran Pingali, Subramanya; Donahue, James P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o558 - o559
• a: 9.787 ± 0.002 Å
• b: 10.993 ± 0.003 Å
• c: 12.781 ± 0.003 Å
• α: 90°
• β: 95.722 ± 0.004°
• γ: 90°
• Cell volume: 1368.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes