Information card for entry 2023094

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-(4-Bromophenyl)-2-cyano-3-[3-(2-methylpropyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-enamide
• Formula: C23 H21 Br N4 O
• Calculated formula: C23 H21 Br N4 O
• Title of publication: Crystal structure of (E)-N-(4-bromophenyl)-2-cyano-3-[3-(2-methylpropyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enamide
• Authors of publication: Abu-Zaied, Mamdouh A.; Mohamed-Ezzat, Reham A.; Elgemeie, Galal H.; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 5
• a: 9.226 ± 0.0006 Å
• b: 12.7703 ± 0.0009 Å
• c: 18.6607 ± 0.0013 Å
• α: 109.79 ± 0.006°
• β: 96.72 ± 0.006°
• γ: 90.657 ± 0.006°
• Cell volume: 2051.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No