Information card for entry 2204789

Structure parameters

• Formula: C19 H17 F N4 O S
• Calculated formula: C19 H17 F N4 O S
• SMILES: S(C(=C(n1ncnc1)/C(=O)c1cc(C)ccc1F)/Nc1ccccc1)C
• Title of publication: 3-Anilino-1-(2-fluoro-5-methylphenyl)-3-(methylsulfanyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
• Authors of publication: Liangzhong Xu; Chongyi Zhu; Guodong Si; Yongqi Qin; Kai Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2471 - o2472
• a: 19.651 ± 0.006 Å
• b: 5.6123 ± 0.0011 Å
• c: 17.187 ± 0.003 Å
• α: 90°
• β: 103.76 ± 0.03°
• γ: 90°
• Cell volume: 1841.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes