Information card for entry 2011616

Structure parameters

• Chemical name: 5,5-dimethyl-3-(5-methyl-1H-pyrazol-3-ylamino)cyclohex-3-en-1-one
• Formula: C12 H17 N3 O
• Calculated formula: C12 H17 N3 O
• Title of publication: 5,5-Dimethyl-3-(5-methyl-1<i>H</i>-pyrazol-3-ylamino)cyclohex-3-en-1-one
• Authors of publication: Quiroga, Jairo; Insuasty, Braulio; Abonia, Rodrigo; Mejía, Diana; Cobo, Justo; Nogueras, Manuel; Sanchez, Adolfo; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1457 - 1459
• a: 12.513 ± 0.0003 Å
• b: 9.4275 ± 0.0003 Å
• c: 10.6441 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1255.65 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes