Information card for entry 2222657

Structure parameters

• Chemical name: (<i>Z</i>)-1-(2,4-Difluorophenyl)-3-phenyl-2-(1<i>H</i>-1,2,4-triazol- 1-yl)prop-2-en-1-one
• Formula: C17 H11 F2 N3 O
• Calculated formula: C17 H11 F2 N3 O
• SMILES: c1(c(cc(cc1)F)F)C(=O)C(=C\c1ccccc1)\n1cncn1
• Title of publication: (<i>Z</i>)-1-(2,4-Difluorophenyl)-3-phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
• Authors of publication: Yan, Cong-Yan; Wang, Guang-Zhou; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o2054
• a: 11.7595 ± 0.0016 Å
• b: 7.58 ± 0.001 Å
• c: 17.068 ± 0.002 Å
• α: 90°
• β: 108.067 ± 0.002°
• γ: 90°
• Cell volume: 1446.4 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes