Information card for entry 2217439

Structure parameters

• Chemical name: 4-(4-Fluorophenyl)-2-methyl-3-(1-oxy-4-pyridyl)isoxazol-5(2H)-one
• Formula: C15 H11 F N2 O3
• Calculated formula: C15 H11 F N2 O3
• SMILES: c1(c(n(oc1=O)C)c1ccn(cc1)=O)c1ccc(cc1)F
• Title of publication: 4-(4-Fluorophenyl)-2-methyl-3-(1-oxy-4-pyridyl)isoxazol-5(2<i>H</i>)-one
• Authors of publication: Margutti, Simona; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o504 - o504
• a: 10.0828 ± 0.0006 Å
• b: 10.0828 ± 0.0006 Å
• c: 25.257 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2567.7 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes