Information card for entry 2213144

Structure parameters

• Chemical name: 1-(2,4-Dimethylphenyl)-3-methyl-4-(2-nitrophenylsulfonyl)- 1H-1,2,4-triazol-5(4H)-one
• Formula: C17 H16 N4 O5 S
• Calculated formula: C17 H16 N4 O5 S
• SMILES: S(=O)(=O)(N1C(=O)N(N=C1C)c1c(cc(cc1)C)C)c1ccccc1N(=O)=O
• Title of publication: 1-(2,4-Dimethylphenyl)-3-methyl-4-(2-nitrophenylsulfonyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Mi Tang; Lei Wang; Zheng-Ming Li; Hai-Bin Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2513 - o2514
• a: 7.8875 ± 0.0013 Å
• b: 7.9125 ± 0.0013 Å
• c: 15.029 ± 0.003 Å
• α: 96.04 ± 0.003°
• β: 96.765 ± 0.003°
• γ: 100.71 ± 0.003°
• Cell volume: 907.4 ± 0.3 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: 0.0479
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes