Information card for entry 1548730

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Bromophenyl)-3-[3-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one
• Formula: C27 H20 Br N5 O
• Calculated formula: C27 H20 Br N5 O
• SMILES: Brc1ccc(cc1)C(=O)/C=C/c1c(nn(c1)c1ccccc1)c1nnn(c1C)c1ccccc1
• Title of publication: (<i>E</i>)-1-(4-Bromophenyl)-3-[3-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: x180069
• a: 15.0387 ± 0.0012 Å
• b: 6.8105 ± 0.0003 Å
• c: 24.385 ± 0.002 Å
• α: 90°
• β: 106.473 ± 0.008°
• γ: 90°
• Cell volume: 2395 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes