Information card for entry 1544252

Structure parameters

• Chemical name: 1-(4-Nitrophenyl)-2-({4-phenyl-5-[(<i>p</i>-tolyloxy)methyl]-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)acetamide
• Formula: C24 H21 N5 O4 S
• Calculated formula: C24 H21 N5 O4 S
• SMILES: S(CC(=O)Nc1ccc(N(=O)=O)cc1)c1n(c(nn1)COc1ccc(cc1)C)c1ccccc1
• Title of publication: 1-(4-Nitrophenyl)-2-({4-phenyl-5-[(<i>p</i>-tolyloxy)methyl]-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)acetamide
• Authors of publication: Al-Taifi, Elham A.; Kaur, Manpreet; Akkurt, Mehmet; Mohamed, Shaaban K.; Jasinski, Jerry P.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161533
• a: 8.2241 ± 0.0004 Å
• b: 12.2161 ± 0.0007 Å
• c: 12.3952 ± 0.0008 Å
• α: 115.507 ± 0.006°
• β: 93.532 ± 0.004°
• γ: 96.914 ± 0.004°
• Cell volume: 1106.77 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes