A novel 1,4,5-trisubstituted 1,2,3-triazole（C18H21N3O3） was synthesized by a one-pot three component reaction of 1-azidocyclohexane, 1-copper（I） phenylethyne and ethoxalyl chloride at room temperature. The molecul...A novel 1,4,5-trisubstituted 1,2,3-triazole（C18H21N3O3） was synthesized by a one-pot three component reaction of 1-azidocyclohexane, 1-copper（I） phenylethyne and ethoxalyl chloride at room temperature. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the monoclinic system, space group P21/n with a = 12.8167（9）, b = 8.0966（6）, c = 16.7079（9） A, β = 98.716（2）°, Z = 4 and V = 1713.8（2）. In the crystal, the molecules are related by inversion and paired into dimers via C–H…O and C–O…C interactions involving（oxo） acetate groups. Furthermore, X-ray analysis results are compared with the optimized structure computed by using B3 LYP method with 6-311 G basis set. The calculated results showed that optimized geometry can well reproduce the crystal structure parameters. The bioassay results indicate that the compound has good antibacterial and antifungal activities.展开更多
The title compound, 4-hexyl-1-（4-nitrophenyl）-1-H-1,2,3-triazole （CI4HIsN402）, was synthesized using one-pot strategy via click reaction and the structure was characterized mainly by single-crystal X-ray diffracti...The title compound, 4-hexyl-1-（4-nitrophenyl）-1-H-1,2,3-triazole （CI4HIsN402）, was synthesized using one-pot strategy via click reaction and the structure was characterized mainly by single-crystal X-ray diffraction, NMR, FT-IR and MS. C14H18N4O2 was crystallized from an EtOH/EtOAc solution in triclinic system, space group PI, with a = 5.3679（3）, b = 7.5499（5）, c = 17.5534（11） A, a = 92.360（4）, β = 90.359（4）, γ = 98.864（4）°, V （A3） = 702.24（8）, Z = 2, crystal size （mm） = 0.42 × 0.26 × 0.18, Rint = 0.096. Packing diagram indicates that there is dimeric interaction between two units via N（3）...H（6）. The crystal structure of the title compound （1） is stabifized by intermolecular interactions. In addition, X-ray analys!s also reveals C-H…π and π-π interactions in the molecule. Theoretical investigations were performed by using Gaussian 09 software at the B3LYP/6, 31G （d,p）level of density,finctional theory （DFT）.to compare the theoretical results with the experimental and to probe structural properties. The molecular electrostatic potential （MEP） mapped over the entire stabilized geometry of the molecule indicated their chemical reactivities. Furthermore, frontier molecular orbital （electronic properties） was computed at the same level of DFT as used. forenergy minima structure.展开更多
基金supported by Higher Education Commission(HEC)Govt.of Pakistan
文摘A novel 1,4,5-trisubstituted 1,2,3-triazole（C18H21N3O3） was synthesized by a one-pot three component reaction of 1-azidocyclohexane, 1-copper（I） phenylethyne and ethoxalyl chloride at room temperature. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the monoclinic system, space group P21/n with a = 12.8167（9）, b = 8.0966（6）, c = 16.7079（9） A, β = 98.716（2）°, Z = 4 and V = 1713.8（2）. In the crystal, the molecules are related by inversion and paired into dimers via C–H…O and C–O…C interactions involving（oxo） acetate groups. Furthermore, X-ray analysis results are compared with the optimized structure computed by using B3 LYP method with 6-311 G basis set. The calculated results showed that optimized geometry can well reproduce the crystal structure parameters. The bioassay results indicate that the compound has good antibacterial and antifungal activities.
基金supported by the Higher Education Commision(HEC)Govt.of Pakistan
文摘The title compound, 4-hexyl-1-（4-nitrophenyl）-1-H-1,2,3-triazole （CI4HIsN402）, was synthesized using one-pot strategy via click reaction and the structure was characterized mainly by single-crystal X-ray diffraction, NMR, FT-IR and MS. C14H18N4O2 was crystallized from an EtOH/EtOAc solution in triclinic system, space group PI, with a = 5.3679（3）, b = 7.5499（5）, c = 17.5534（11） A, a = 92.360（4）, β = 90.359（4）, γ = 98.864（4）°, V （A3） = 702.24（8）, Z = 2, crystal size （mm） = 0.42 × 0.26 × 0.18, Rint = 0.096. Packing diagram indicates that there is dimeric interaction between two units via N（3）...H（6）. The crystal structure of the title compound （1） is stabifized by intermolecular interactions. In addition, X-ray analys!s also reveals C-H…π and π-π interactions in the molecule. Theoretical investigations were performed by using Gaussian 09 software at the B3LYP/6, 31G （d,p）level of density,finctional theory （DFT）.to compare the theoretical results with the experimental and to probe structural properties. The molecular electrostatic potential （MEP） mapped over the entire stabilized geometry of the molecule indicated their chemical reactivities. Furthermore, frontier molecular orbital （electronic properties） was computed at the same level of DFT as used. forenergy minima structure.
