Information card for entry 7131176

Structure parameters

• Chemical name: Triazole_6
• Formula: C23 H22 N4 O2 S
• Calculated formula: C23 H22 N4 O2 S
• SMILES: S(=O)(=O)(Nc1c(nnn1C(c1ccccc1)C)c1ccccc1)c1ccc(cc1)C
• Title of publication: Base-mediated ketenimine formation from <i>N</i>-sulfonylthioimidates for the synthesis of 5-amino-1-vinyl/aryl-1,2,3-triazoles.
• Authors of publication: Chen, Wan-Yu; Lin, Wei-Han; Kuo, Chia-Jou; Liang, Chien-Fu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 10
• Pages of publication: 1297 - 1300
• a: 14.496 ± 0.002 Å
• b: 11.4484 ± 0.0018 Å
• c: 25.707 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4266.2 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1553
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2105
• Weighted residual factors for all reflections included in the refinement: 0.2433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No