Information card for entry 2232051

Structure parameters

• Chemical name: (<i>E</i>)-1-(1-Benzyl-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
• Formula: C19 H16 F N3 O
• Calculated formula: C19 H16 F N3 O
• SMILES: Fc1ccc(cc1)/C=C/C(=O)c1nnn(c1C)Cc1ccccc1
• Title of publication: (<i>E</i>)-1-(1-Benzyl-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Shanmugavelan, Poovan; Ponnuswamy, Alagusundaram; Jagatheesan, Rathinavel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2776
• a: 12.458 ± 0.001 Å
• b: 13.7528 ± 0.0011 Å
• c: 19.3128 ± 0.0015 Å
• α: 90°
• β: 100.183 ± 0.002°
• γ: 90°
• Cell volume: 3256.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1152
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes