Information card for entry 2232305

Structure parameters

• Chemical name: (<i>E</i>)-1-(2,4-Dichlorophenyl)-3-[3-(4-methoxyphenyl)-1-phenyl- 1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one
• Formula: C25 H18 Cl2 N2 O2
• Calculated formula: C25 H18 Cl2 N2 O2
• SMILES: Clc1ccc(c(Cl)c1)C(=O)/C=C/c1cn(nc1c1ccc(OC)cc1)c1ccccc1
• Title of publication: (<i>E</i>)-1-(2,4-Dichlorophenyl)-3-[3-(4-methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Malladi, Shridhar; Hebbar, Raghavendra; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3105
• a: 11.5037 ± 0.0009 Å
• b: 9.9197 ± 0.0008 Å
• c: 19.6867 ± 0.0016 Å
• α: 90°
• β: 94.986 ± 0.002°
• γ: 90°
• Cell volume: 2238 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• 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: 0.0958
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes