Information card for entry 2209467

Structure parameters

• Chemical name: 5-(4-methoxyphenyl)-3-(4-phenoxyphenyl)isoxazole
• Formula: C22 H16 F N O3
• Calculated formula: C22 H16 F N O3
• SMILES: Fc1c(Oc2ccccc2)cc(cc1)c1noc(c1)c1ccc(OC)cc1
• Title of publication: 3-(4-Fluoro-3-phenoxyphenyl)-5-(4-methoxyphenyl)isoxazole
• Authors of publication: Chopra, Deepak; Mohan, T. P.; Vishalakshi, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2979 - o2980
• a: 5.787 ± 0.004 Å
• b: 7.559 ± 0.005 Å
• c: 19.516 ± 0.013 Å
• α: 87.527 ± 0.012°
• β: 86 ± 0.012°
• γ: 89.946 ± 0.012°
• Cell volume: 850.8 ± 1 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes