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

摘要

()*￡-1 -(4-Fluorobenzylidene)^l-(4-ethylphenyl)thiosemicarbazone was synthesized via the reaction of 4-(4-ethylphenyl)thiosemicarbazide and 4-fluorobenzaldehyde. The title compound was characterized by FTIR, 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 Pl witli a=0.6494(4) nm,a=0.7971(5) nm, c=1.5492( 10) nm,a=83.690( 11)°,β=84.185(10)。γ=84.348(11)。molecular formula Ci6H16FN3S,Mr=301.39,V=0.7868(9) nm^3, Z=2, Dc=1.272 g/cm……3,^000)=316,“=0.213 mm-1, 5=1.02, 7?=O.O513, and cw7[Z>2o(Z)]=0.1662. The intennolecular 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(l-x,-y,-z) and NH(1-y,-z) intermolecular interactions, and formed the supramolecular self-assemblies through R2^2(12) and R2^2(8) ring motifs. Shape index and curvediiess were performed to further understand some unique weak interactions, for instance, the weakπ…π stacking contacts in molecular structure witli difierent 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.