Information card for entry 1542899

Structure parameters

• Chemical name: 2-{[5-(4-Chlorophenoxymethyl)-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}-<i>N</i>-(4-nitrophenyl)acetamide
• Formula: C23 H18 Cl N5 O4 S
• Calculated formula: C23 H18 Cl N5 O4 S
• SMILES: Clc1ccc(OCc2nnc(SCC(=O)Nc3ccc(N(=O)=O)cc3)n2c2ccccc2)cc1
• Title of publication: 2-{[5-(4-Chlorophenoxymethyl)-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}-<i>N</i>-(4-nitrophenyl)acetamide
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Ahmed, Gamal A.-W.; Bakhite, Etify A.; Albayati, Mustafa R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160452
• a: 8.1828 ± 0.0002 Å
• b: 12.1541 ± 0.0003 Å
• c: 12.3654 ± 0.0003 Å
• α: 114.474 ± 0.001°
• β: 93.681 ± 0.001°
• γ: 96.949 ± 0.001°
• Cell volume: 1102.14 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes