Information card for entry 1549563

Structure parameters

• Chemical name: (<i>E</i>)-1-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
• Formula: C19 H16 N4 O3
• Calculated formula: C19 H16 N4 O3
• SMILES: c1(ccc(cc1)/C=C/C(=O)c1c(C)n(c2ccc(cc2)C)nn1)N(=O)=O
• Title of publication: (<i>E</i>)-1-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Mostafa, Mohamed S.; Khidre, Rizk E.; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: x180841
• a: 37.0489 ± 0.0016 Å
• b: 13.3154 ± 0.0007 Å
• c: 6.917 ± 0.0004 Å
• α: 90°
• β: 93.771 ± 0.004°
• γ: 90°
• Cell volume: 3404.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1747
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2124
• Weighted residual factors for all reflections included in the refinement: 0.2667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes