Information card for entry 2210143

Structure parameters

• Common name: 4-[3-(4-fluorophenyl)-5-isopropylisoxazol-4-yl]pyridine
• Chemical name: 4-[3-(4-fluorophenyl)-5-isopropylisoxazol-4-yl]pyridine
• Formula: C17 H15 F N2 O
• Calculated formula: C17 H15 F N2 O
• SMILES: Fc1ccc(cc1)c1noc(c1c1ccncc1)C(C)C
• Title of publication: 4-[3-(4-Fluorophenyl)-5-isopropylisoxazol-4-yl]pyridine
• Authors of publication: Christian Peifer; Mohammed Abadleh; Schollmeyer, Dieter; Stefan Laufer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3707 - o3709
• a: 15.49 ± 0.002 Å
• b: 11.4393 ± 0.0009 Å
• c: 17.878 ± 0.003 Å
• α: 90°
• β: 110.838 ± 0.007°
• γ: 90°
• Cell volume: 2960.7 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes