Information card for entry 2005208

Structure parameters

• Chemical name: 2-Ethyl-3-(3-pyridyl)isoxazolin-5-one
• Formula: C10 H10 N2 O2
• Calculated formula: C10 H10 N2 O2
• SMILES: o1n(c(cc1=O)c1cnccc1)CC
• Title of publication: 2-Ethyl-3-(3-pyridyl)-5(2<i>H</i>)-isoxazolone
• Authors of publication: Frydenvang, K.; Brehm, L.; di Biase, R.; Falch, E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2102 - 2105
• a: 7.571 ± 0.001 Å
• b: 7.161 ± 0.0007 Å
• c: 16.535 ± 0.002 Å
• α: 90°
• β: 91.81 ± 0.01°
• γ: 90°
• Cell volume: 896.01 ± 0.18 ų
• Cell temperature: 111 ± 2 K
• Ambient diffraction temperature: 111 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.0971
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No