Information card for entry 2232304

Structure parameters

• Chemical name: (<i>E</i>)-3-[3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-1- (2,4-dichlorophenyl)prop-2-en-1-one
• Formula: C24 H15 Br Cl2 N2 O
• Calculated formula: C24 H15 Br Cl2 N2 O
• SMILES: Brc1ccc(c2nn(cc2/C=C/C(=O)c2ccc(cc2Cl)Cl)c2ccccc2)cc1
• Title of publication: (<i>E</i>)-3-[3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-1-(2,4-dichlorophenyl)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: o3104
• a: 11.4203 ± 0.0014 Å
• b: 9.9357 ± 0.0013 Å
• c: 19.656 ± 0.003 Å
• α: 90°
• β: 94.653 ± 0.003°
• γ: 90°
• Cell volume: 2223 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• 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: 0.1486
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes