Information card for entry 2231987

Structure parameters

• Chemical name: (<i>E</i>)-1-(1-Benzyl-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl)-3-phenylprop-2- en-1-one
• Formula: C19 H17 N3 O
• Calculated formula: C19 H17 N3 O
• SMILES: O=C(/C=C/c1ccccc1)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-phenylprop-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: o2707
• a: 12.3117 ± 0.0014 Å
• b: 13.8016 ± 0.0015 Å
• c: 19.312 ± 0.002 Å
• α: 90°
• β: 99.665 ± 0.002°
• γ: 90°
• Cell volume: 3234.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.119
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes