Information card for entry 2200182

Structure parameters

• Chemical name: 5,5-Dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)amino]cyclohex-2-en-1-one
• Formula: C17 H19 N3 O
• Calculated formula: C17 H19 N3 O
• SMILES: O=C1C=C(Nc2n[nH]c(c2)c2ccccc2)CC(C)(C)C1
• Title of publication: 5,5-Dimethyl-3-[(5-phenyl-1<i>H</i>-pyrazol-3-yl)amino]cyclohex-2-en-1-one
• Authors of publication: Quesada, Antonio; Cannon, Debbie; Quiroga, Jairo; Insuasty, Braulio; Abonia, Rodrigo; Mejía, Diana; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o185 - o186
• a: 19.0427 ± 0.0002 Å
• b: 9.6024 ± 0.0004 Å
• c: 16.6135 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3037.87 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0736
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes