Information card for entry 2238178

Structure parameters

• Chemical name: (2<i>E</i>)-1-(4-Bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one
• Formula: C25 H19 Br N2 O2
• Calculated formula: C25 H19 Br N2 O2
• SMILES: COc1ccc(cc1)c1nn(cc1/C=C/C(=O)c1ccc(cc1)Br)c1ccccc1
• Title of publication: (2<i>E</i>)-1-(4-Bromophenyl)-3-[3-(4-methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one
• Authors of publication: Prasath, R.; Bhavana, P.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1143 - o1144
• a: 7.3643 ± 0.0003 Å
• b: 10.6795 ± 0.0005 Å
• c: 13.1038 ± 0.0006 Å
• α: 91.822 ± 0.004°
• β: 101.311 ± 0.004°
• γ: 91.792 ± 0.003°
• Cell volume: 1009.31 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0559
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes