Information card for entry 2228152

Structure parameters

• Chemical name: 1-[4-(Difluoromethoxy)phenyl]-<i>N</i>-(3,4-dimethoxyphenyl)-1<i>H</i>- 1,2,4-triazole-3-carboxamide
• Formula: C18 H16 F2 N4 O4
• Calculated formula: C18 H16 F2 N4 O4
• SMILES: COc1cc(ccc1OC)NC(=O)c1ncn(n1)c1ccc(cc1)OC(F)F
• Title of publication: 1-[4-(Difluoromethoxy)phenyl]-<i>N</i>-(3,4-dimethoxyphenyl)-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: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2267 - o2268
• a: 9.4015 ± 0.0019 Å
• b: 12.138 ± 0.002 Å
• c: 16.27 ± 0.003 Å
• α: 77.345 ± 0.002°
• β: 88.04 ± 0.002°
• γ: 87.376 ± 0.002°
• Cell volume: 1809.1 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.08
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes