Information card for entry 2013423

Structure parameters

• Chemical name: 4,5-Dihydro-3-methyl-5-(4-methylphenyl)-1H-pyrazole-1-carboxamide
• Formula: C12 H15 N3 O
• Calculated formula: C12 H15 N3 O
• SMILES: N1(N=C(CC1c1ccc(cc1)C)C)C(=O)N
• Title of publication: 4,5-Dihydro-3-methyl-5-(4-methylphenyl)-1<i>H</i>-pyrazole-1-carboxamide
• Authors of publication: Viktor Kettmann; Jan Světlík
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o419 - o421
• a: 6.08 ± 0.003 Å
• b: 6.815 ± 0.003 Å
• c: 14.314 ± 0.005 Å
• α: 96.86 ± 0.04°
• β: 91.28 ± 0.04°
• γ: 101.4 ± 0.05°
• Cell volume: 576.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes