Information card for entry 2211324

Structure parameters

• Chemical name: 3'-Methyl-2-[5-(4-methylphenoxymethyl)-4-phenyl-4H-1,2,4-triazol-5- ylsulfanyl]acetanilide
• Formula: C25 H24 N4 O2 S
• Calculated formula: C25 H24 N4 O2 S
• SMILES: S(c1n(c(COc2ccc(cc2)C)nn1)c1ccccc1)CC(=O)Nc1cc(ccc1)C
• Title of publication: 3'-Methyl-2-[5-(4-methylphenoxymethyl)-4-phenyl-4<i>H</i>-1,2,4-triazol-5-ylsulfanyl]acetanilide
• Authors of publication: Tang, Jing; Xu, Rong; Zhang, You-Ming; Wei, Tai-Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5820 - o5822
• a: 16.8947 ± 0.0018 Å
• b: 8.2884 ± 0.0009 Å
• c: 17.2401 ± 0.0017 Å
• α: 90°
• β: 106.382 ± 0.004°
• γ: 90°
• Cell volume: 2316.1 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0739
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes