Information card for entry 2207788

Structure parameters

• Chemical name: 5-Methyl-3-(5-methylisoxazol-3-yl)cyclohex-2-enone
• Formula: C11 H14 N2 O2
• Calculated formula: C11 H14 N2 O2
• SMILES: CC1CC(=CC(=O)C1)Nc1noc(c1)C
• Title of publication: 5-Methyl-3-(5-methylisoxazol-3-yl)cyclohex-2-enone
• Authors of publication: K. R. Scott; Butcher, Ray J.; Hanson, Clive D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o215 - o217
• a: 11.1239 ± 0.001 Å
• b: 9.0159 ± 0.0007 Å
• c: 11.9664 ± 0.0009 Å
• α: 90°
• β: 113.97 ± 0.007°
• γ: 90°
• Cell volume: 1096.63 ± 0.17 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes