Information card for entry 2233554

Structure parameters

• Chemical name: (<i>Z</i>)-1-(2,4-Dimethylphenyl)-3-phenyl-2-(1<i>H</i>-1,2,4-triazol-1- yl)prop-2-en-1-one
• Formula: C19 H17 N3 O
• Calculated formula: C19 H17 N3 O
• SMILES: c1ncn(C(=C\c2ccccc2)/C(=O)c2ccc(cc2C)C)n1
• Title of publication: (<i>Z</i>)-1-(2,4-Dimethylphenyl)-3-phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
• Authors of publication: Mu, Rui-Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o465
• a: 12.8499 ± 0.0003 Å
• b: 7.8836 ± 0.0002 Å
• c: 16.5274 ± 0.0004 Å
• α: 90°
• β: 108.376 ± 0.001°
• γ: 90°
• Cell volume: 1588.91 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes