Information card for entry 2233489

Structure parameters

• Chemical name: 3-Acetyl-1-(3-methylphenyl)-5-phenyl-1<i>H</i>-pyrazole-4-carbonitrile
• Formula: C19 H15 N3 O
• Calculated formula: C19 H15 N3 O
• SMILES: c1c(cccc1n1nc(c(c1c1ccccc1)C#N)C(=O)C)C
• Title of publication: 3-Acetyl-1-(3-methylphenyl)-5-phenyl-1<i>H</i>-pyrazole-4-carbonitrile
• Authors of publication: Abdel-Aziz, Hatem A.; Al-Obaid, Abdul-Rahman M.; Ghabbour, Hazem A.; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o485 - o486
• a: 11.8544 ± 0.0008 Å
• b: 7.6731 ± 0.0006 Å
• c: 17.4048 ± 0.0015 Å
• α: 90°
• β: 96.202 ± 0.006°
• γ: 90°
• Cell volume: 1573.9 ± 0.2 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: 0.1326
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes