Information card for entry 2212440

Structure parameters

• Common name: 4-[5-(4-Fluorophenyl)-3-isopropylisoxazol-4-yl]pyridin-2(1H)-one
• Formula: C17 H15 F N2 O2
• Calculated formula: C17 H15 F N2 O2
• SMILES: Fc1ccc(c2onc(c2c2cc(=O)[nH]cc2)C(C)C)cc1
• Title of publication: 4-[5-(4-Fluorophenyl)-3-isopropylisoxazol-4-yl]pyridin-2(1<i>H</i>)-one
• Authors of publication: Mohammed Abadleh; Christian Peifer; Katrin Kinkel; Schollmeyer, Dieter; Stefan Laufer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1423 - o1425
• a: 14.6895 ± 0.0007 Å
• b: 7.3663 ± 0.0002 Å
• c: 14.2056 ± 0.0006 Å
• α: 90°
• β: 100.266 ± 0.005°
• γ: 90°
• Cell volume: 1512.54 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes