Information card for entry 2221651

Structure parameters

• Chemical name: 1-[4-(Difluoromethoxy)phenyl]-<i>N</i>-(2,3-dimethylphenyl)-1<i>H</i>-1,2,4- triazole-3-carboxamide
• Formula: C18 H16 F2 N4 O2
• Calculated formula: C18 H16 F2 N4 O2
• SMILES: FC(F)Oc1ccc(n2nc(nc2)C(=O)Nc2cccc(c2C)C)cc1
• Title of publication: 1-[4-(Difluoromethoxy)phenyl]-<i>N</i>-(2,3-dimethylphenyl)-1<i>H</i>-1,2,4-triazole-3-carboxamide
• Authors of publication: Wang, Yu-Guang; Huang, Guo-Bo; Zhu, Bing-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1015 - o1016
• a: 7.5543 ± 0.001 Å
• b: 7.8132 ± 0.001 Å
• c: 14.819 ± 0.0019 Å
• α: 95.974 ± 0.002°
• β: 98.593 ± 0.001°
• γ: 101.523 ± 0.001°
• Cell volume: 839.28 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes