Information card for entry 2208354

Structure parameters

• Chemical name: 2-(2,4-Dichlorophenyl)-5-methyl-4-(2-nitrophenylsulfonyl)-2H-1,2,4- triazol-3(4H)-one
• Formula: C15 H10 Cl2 N4 O5 S
• Calculated formula: C15 H10 Cl2 N4 O5 S
• SMILES: S(=O)(=O)(N1C(=O)N(N=C1C)c1c(Cl)cc(Cl)cc1)c1ccccc1N(=O)=O
• Title of publication: 2-(2,4-Dichlorophenyl)-5-methyl-4-(2-nitrophenylsulfonyl)-2<i>H</i>-1,2,4-triazol-3(4<i>H</i>)-one
• Authors of publication: Lei Wang; Bao-Lei Wang; Zheng-Ming Li; Hai-Bin Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o935 - o937
• a: 8.192 ± 0.002 Å
• b: 12.648 ± 0.003 Å
• c: 16.975 ± 0.004 Å
• α: 90°
• β: 93.155 ± 0.004°
• γ: 90°
• Cell volume: 1756.2 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0559
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes