Information card for entry 2204666

Structure parameters

• Chemical name: 2-(2-Fluoro-5-methylbenzoyl)-N-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanethioamide
• Formula: C18 H15 F N4 O S
• Calculated formula: C18 H15 F N4 O S
• SMILES: S=C(Nc1ccccc1)C(n1ncnc1)C(=O)c1c(F)ccc(C)c1
• Title of publication: 2-(2-Fluoro-5-methylbenzoyl)-<i>N</i>-phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanethioamide
• Authors of publication: Liangzhong Xu; Yongqi Qin; Chongyi Zhu; Shuanghua Yang; Kai Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2207 - o2208
• a: 23.939 ± 0.005 Å
• b: 7.143 ± 0.0014 Å
• c: 22.029 ± 0.004 Å
• α: 90°
• β: 113.73 ± 0.03°
• γ: 90°
• Cell volume: 3448.4 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1686
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes