Information card for entry 2213742

Structure parameters

• Chemical name: 1-(5-methyl-3-phenylisoxazol-4-yl)ethanone
• Formula: C12 H11 N O2
• Calculated formula: C12 H11 N O2
• SMILES: o1nc(c2ccccc2)c(C(=O)C)c1C
• Title of publication: 1-(5-Methyl-3-phenylisoxazol-4-yl)ethanone
• Authors of publication: Zheng-Feng Xie; Xue-Xia Mo; Xue-Li Mo; Fang-Ming Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3010 - o3010
• a: 14.09 ± 0.003 Å
• b: 5.2504 ± 0.0011 Å
• c: 14.28 ± 0.003 Å
• α: 90°
• β: 92.6 ± 0.03°
• γ: 90°
• Cell volume: 1055.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0982
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.2565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes