Information card for entry 2207789

Structure parameters

• Chemical name: 5,5-Dimethyl-3-(5-methylisoxazol-3-yl)cyclohex-2-enone
• Formula: C12 H16 N2 O2
• Calculated formula: C12 H16 N2 O2
• SMILES: O=C1C=C(Nc2noc(c2)C)CC(C1)(C)C
• Title of publication: 5,5-Dimethyl-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: o218 - o220
• a: 6.2647 ± 0.0004 Å
• b: 12.2138 ± 0.001 Å
• c: 16.459 ± 0.002 Å
• α: 101.137 ± 0.012°
• β: 93.566 ± 0.009°
• γ: 100.306 ± 0.007°
• Cell volume: 1209.6 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes