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) Å, b = 7.0629 (7) Å, c = 12.0194 (12) Å, α = 90°, β = 104.189° (3), γ = 90° and V = 903.82 (16) ų. 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•••H, S•••H/H•••S and N•••H/H•••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.

本研究合成了1,2,4,5-四氮杂螺[5.5]十一烷-3-硫酮晶体，并采用慢蒸发溶液技术进行结晶。合成的化合物通过各种物理化学和现代光谱技术（FT-IR 光谱、¹ H、¹³ C NMR 和 UV-Vis 吸收）以及单晶 X 射线晶体学进行表征。单晶X射线衍射分析表明晶体属于单斜晶系，晶胞尺寸：a = 10.9818 (11) Å, b = 7.0629 (7) Å, c = 12.0194 (12) Å, α = 90°, β = 104.189 ° (3), γ = 90° 和 V = 903.82 (16) Å ³. 分别使用空隙映射和Hirshfeld表面分析来分析晶格中的空隙和分子间连接。一些重要的分子间相互作用如 H•••H、S•••H/H•••S 和 N•••H/H•••N 的贡献百分比及其对晶体堆积的影响显示在二维指纹图中. 使用 3D 能量框架分析分析并显示了晶体堆积的 3D 拓扑。