Information card for entry 2237854

Structure parameters

• Chemical name: (2<i>E</i>)-3-(4-Fluorophenyl)-1-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]prop-2-en-1-one
• Formula: C19 H16 F N3 O
• Calculated formula: C19 H16 F N3 O
• SMILES: Cc1ccc(cc1)n1nnc(c1C)C(=O)/C=C/c1ccc(cc1)F
• Title of publication: (2<i>E</i>)-3-(4-Fluorophenyl)-1-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]prop-2-en-1-one
• Authors of publication: Abdel-Wahab, Bakr F.; Mohamed, Hanan A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o638
• a: 6.289 ± 0.0005 Å
• b: 10.8874 ± 0.0008 Å
• c: 11.9691 ± 0.0009 Å
• α: 101.144 ± 0.007°
• β: 92.634 ± 0.006°
• γ: 91.634 ± 0.006°
• Cell volume: 802.65 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.09
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes