Information card for entry 1545482

Structure parameters

• Chemical name: (<i>E</i>)-2-({[3-Benzylsulfanyl-5-(<i>p</i>-tolyl)-4<i>H</i>-1,2,4-triazol-4-yl]imino}methyl)phenol
• Formula: C23 H20 N4 O S
• Calculated formula: C23 H20 N4 O S
• SMILES: S(Cc1ccccc1)c1nnc(n1/N=C/c1ccccc1O)c1ccc(cc1)C
• Title of publication: (<i>E</i>)-2-({[3-Benzylsulfanyl-5-(<i>p</i>-tolyl)-4<i>H</i>-1,2,4-triazol-4-yl]imino}methyl)phenol
• Authors of publication: Hou, Qian; Li, Lu; Wang, Hewen
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170211
• a: 11.8003 ± 0.0012 Å
• b: 17.9297 ± 0.0016 Å
• c: 9.8723 ± 0.0008 Å
• α: 90°
• β: 110.279 ± 0.005°
• γ: 90°
• Cell volume: 1959.3 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes