Information card for entry 1542983

Structure parameters

• Chemical name: 2-({5-[(4-Chlorophenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)-<i>N</i>-phenylacetamide
• Formula: C23 H19 Cl N4 O2 S
• Calculated formula: C23 H19 Cl N4 O2 S
• SMILES: Clc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3)n2c2ccccc2)cc1
• Title of publication: 2-({5-[(4-Chlorophenoxy)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)-<i>N</i>-phenylacetamide
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Bakhite, Etify A.; Albayati, Mustafa R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160453
• a: 15.794 ± 0.0012 Å
• b: 11.1864 ± 0.0008 Å
• c: 24.8212 ± 0.0018 Å
• α: 90°
• β: 95.128 ± 0.001°
• γ: 90°
• Cell volume: 4367.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes