Synthesis, Crystal Structure and Non-covalent Interactions Analysis of Novel N-Substituted Thiosemicarbazone

• 来源期刊: 高等学校化学研究（英文版）
• 年，卷（期）: 2019,（3）
• 页码范围: 471-477
• 页数: 7页
• 语种: 英文
• DOI: 10.1007/s40242-019-8354-8

摘要

(E)-l-(4-Fluorobenzylidene)-4-(4-ethylphenyl)thiosemicarbazone was synthesized via the reaction of 4-(4-ethylphenyl)thiosemicarbazide and 4-fluorobenzaldehyde.The title compoumd was characterized by FTIR,1H and 13C NMR,mass spectrometry and elemental analysis techniques.Structural property of the title compound was displayed by the X-ray single crystal diffraction.The title compound crystallized in triclinic space group P(1) with a=0.6494(4) nm,b=0.7971 (5) nm,c=1.5492(10) nm,a=83.690(1 1)°,β=84.185(10)°,γ,=84.348(11)°,molecular formula C16H16FN3S,Mr=301.39,V=0.7868(9) nm3,Z=2,Dc=1.272 g/cm3,F(000)=316,μ=0.213 mm-1,S=1.02,R=0.0513,and ωR[I＞2σ(I)]=0.1662.The intermolecular interactions in the crystal structure were explained using the Hirshfeld surface and their associated two-dimensional fingerprint plots.The title compound showed C—H..…S(1-x,-y,-z) and N—H...S(1-x,-y,-z) intermolecular interactions,and formed the supramolecular self-assemblies through R22(12) and R22(8) ring motifs.Shape index and curvedness were performed to further understand some unique weak interactions,for instance,the weak π...π stacking contacts in molecular structure with different characteristic regions.Besides,the reduced density gradient(RDG) function provided a real-space function for discussing non-covalent interactions within molecule,such as hydrogen bonds,weak van der Waals interactions and attractive or repulsive effects.