Information card for entry 2232298

Structure parameters

• Chemical name: (<i>E</i>)-1-(2,4-Dichlorophenyl)-3-(1,3-diphenyl-1<i>H</i>- pyrazol-4-yl)prop-2-en-1-one
• Formula: C24 H16 Cl2 N2 O
• Calculated formula: C24 H16 Cl2 N2 O
• SMILES: Clc1ccc(c(Cl)c1)C(=O)/C=C/c1cn(nc1c1ccccc1)c1ccccc1
• Title of publication: (<i>E</i>)-1-(2,4-Dichlorophenyl)-3-(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Malladi, Shridhar; Isloor, Arun M.; Shivananda, Kammasandra N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3102 - o3103
• a: 9.6185 ± 0.0008 Å
• b: 10.6596 ± 0.0009 Å
• c: 11.8537 ± 0.001 Å
• α: 67.377 ± 0.002°
• β: 75.777 ± 0.001°
• γ: 69.934 ± 0.002°
• Cell volume: 1044.64 ± 0.15 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0725
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes