Information card for entry 2234289

Structure parameters

• Chemical name: 3-Acetyl-5-phenyl-1-<i>p</i>-tolyl-1<i>H</i>-pyrazole-4-carbonitrile
• Formula: C19 H15 N3 O
• Calculated formula: C19 H15 N3 O
• SMILES: O=C(c1nn(c(c1C#N)c1ccccc1)c1ccc(cc1)C)C
• Title of publication: 3-Acetyl-5-phenyl-1-<i>p</i>-tolyl-1<i>H</i>-pyrazole-4-carbonitrile
• Authors of publication: Abdel-Aziz, Hatem A.; Ghabbour, Hazem A.; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1167
• a: 10.2433 ± 0.0002 Å
• b: 10.6467 ± 0.0002 Å
• c: 15.7547 ± 0.0003 Å
• α: 90°
• β: 109.684 ± 0.001°
• γ: 90°
• Cell volume: 1617.76 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes