Information card for entry 2227272

Structure parameters

• Chemical name: 3-Acetyl-5-methyl-1-(4-methylphenyl)-1<i>H</i>-pyrazole-4-carboxamide
• Formula: C14 H15 N3 O2
• Calculated formula: C14 H15 N3 O2
• SMILES: Cc1ccc(cc1)n1nc(c(c1C)C(=O)N)C(=O)C
• Title of publication: 3-Acetyl-5-methyl-1-(4-methylphenyl)-1<i>H</i>-pyrazole-4-carboxamide
• Authors of publication: Abdel-Aziz, Hatem A.; Bari, Ahmed; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3010
• a: 5.0521 ± 0.0006 Å
• b: 10.4068 ± 0.0013 Å
• c: 12.6558 ± 0.0016 Å
• α: 103.295 ± 0.002°
• β: 95.338 ± 0.002°
• γ: 100.072 ± 0.002°
• Cell volume: 631.39 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0821
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes