Information card for entry 2235010

Structure parameters

• Chemical name: 1-{(1<i>Z</i>)-1-[3-(2,4-Dichlorophenoxy)propoxy]-1-(2,4-difluorophenyl)prop- 1-en-2-yl}-1<i>H</i>-1,2,4-triazole
• Formula: C20 H17 Cl2 F2 N3 O2
• Calculated formula: C20 H17 Cl2 F2 N3 O2
• SMILES: Clc1c(OCCCOC(=C(n2ncnc2)\C)\c2c(F)cc(F)cc2)ccc(Cl)c1
• Title of publication: 1-{(1<i>Z</i>)-1-[3-(2,4-Dichlorophenoxy)propoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl}-1<i>H</i>-1,2,4-triazole
• Authors of publication: Luan, Yuan-yuan; Hu, Yong-hong; Guo, Song; Zhu, Jing; Yang, Wen-ge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1780
• a: 7.438 ± 0.0015 Å
• b: 8.76 ± 0.0018 Å
• c: 15.892 ± 0.003 Å
• α: 89.48 ± 0.03°
• β: 84.57 ± 0.03°
• γ: 73.74 ± 0.03°
• Cell volume: 989.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes