Information card for entry 2235149

Structure parameters

• Chemical name: (<i>Z</i>)-3-(4-Chlorophenyl)-1-(2,4-difluorophenyl)-2-(1<i>H</i>-1,2,4- triazol-1-yl)prop-2-en-1-one
• Formula: C17 H10 Cl F2 N3 O
• Calculated formula: C17 H10 Cl F2 N3 O
• SMILES: Fc1cc(F)c(C(=O)/C(=C/c2ccc(cc2)Cl)n2cncn2)cc1
• Title of publication: (<i>Z</i>)-3-(4-Chlorophenyl)-1-(2,4-difluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
• Authors of publication: Peng, Xin-Mei; Yin, Ben-Tao; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1828
• a: 17.237 ± 0.003 Å
• b: 10.466 ± 0.002 Å
• c: 26.554 ± 0.005 Å
• α: 90°
• β: 102.378 ± 0.004°
• γ: 90°
• Cell volume: 4679.1 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.083
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes