Information card for entry 2234004

Structure parameters

• Chemical name: (2<i>E</i>)-1-(2,4-Dichlorophenyl)-3-[3-(4-nitrophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one
• Formula: C24 H15 Cl2 N3 O3
• Calculated formula: C24 H15 Cl2 N3 O3
• SMILES: Clc1c(C(=O)/C=C/c2cn(nc2c2ccc(N(=O)=O)cc2)c2ccccc2)ccc(Cl)c1
• Title of publication: (2<i>E</i>)-1-(2,4-Dichlorophenyl)-3-[3-(4-nitrophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one
• Authors of publication: Isloor, Arun M.; Malladi, Shridhar; Gerber, Thomas; van Brecht, Benjamin; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o616 - o617
• a: 8.3343 ± 0.0003 Å
• b: 9.3115 ± 0.0004 Å
• c: 13.8699 ± 0.0006 Å
• α: 92.896 ± 0.002°
• β: 104.669 ± 0.002°
• γ: 96.06 ± 0.002°
• Cell volume: 1032.12 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0344
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes