Synthesis, crystal structure elucidation and interactions in 1,2,4,5-tetraazaspiro[5.5]undecane-3-thione:Hirshfeld surface analysis, 2d fingerprint plots and 3D energy framework calculations

In this research, crystals of 1,2,4,5-tetraazaspiro[5.5]undecane-3-thione were synthesized and crystallized by slow evaporation solution technique. Synthesized compound was characterized by various physicochemical and modern spectroscopic techniques (FT-IR spectroscopy, 1H, 13C NMR and UV-Vis absorption) as well as single crystal X-ray crystallography. Single crystal X-ray diffraction analysis reveals that crystal belongs to monoclinic system with cell dimensions: a = 10.9818 (11) & Aring;, b = 7.0629 (7) & Aring;, c = 12.0194 (12) & Aring;, alpha = 90 degrees, fi = 104.189 degrees (3), gamma = 90 degrees and V = 903.82 (16) & Aring;3. The empty space and intermolecular connections in crystal lattices were analysed using void mapping and Hirshfeld surface analysis respectively. Percent contribution of some important intermolecular interactions such as H center dot center dot center dot H, S center dot center dot center dot H/H center dot center dot center dot S and N center dot center dot center dot H/H center dot center dot center dot N and their impact on crystal packing are shown in 2D fingerprint plots. The 3D -topology of crystal packing was analysed and shown using 3D energy framework analysis.