Anantheeswary Thankappan Ramalakshmi, Gomathi Sundaramoorthy, Shyamaladevi Ramu, Jegan Jennifer Samson, Abdul Razak Ibrahim
Department of Chemistry, Periyar Maniammai Institute of Science & Technology, Thanjavur, Tamilnadu-613403, India.
Department of Chemistry, Bishop Heber College, Tiruchirappalli, Tamilnadu-620017, India.
IUCrdata. 2024 Nov 22;9(Pt 11):x241120. doi: 10.1107/S2414314624011209. eCollection 2024 Nov.
The title compound, CHClN, crystallizes with one mol-ecule in the asymmetric unit. In the crystal, the mol-ecular entities are assembled through strong N-H⋯N hydrogen bonding, forming supra-molecular chains extending along the axis direction. These chains are inter-connected by offset π-π stacking inter-actions and consolidated by halogen-π inter-actions. The mol-ecular inter-actions were qu-anti-fied by Hirshfeld surface analysis, showing the significant contributions of Cl⋯H/H⋯Cl (40.1%), H⋯H (15.7%) and N⋯H / H⋯N (13.1%) inter-actions. Energy framework analysis using the CE-B3LYP/6-31 G(d,p) basis set revealed that Coulombic inter-actions make a considerable contribution to the total energy and crystal packing.
标题化合物CHClN以一个分子在不对称单元中结晶。在晶体中，分子实体通过强N-H⋯N氢键组装，形成沿轴方向延伸的超分子链。这些链通过错位π-π堆积相互作用相互连接，并通过卤素-π相互作用巩固。通过 Hirshfeld 表面分析对分子间相互作用进行了量化，结果表明Cl⋯H/H⋯Cl（40.1%）、H⋯H（15.7%）和N⋯H / H⋯N（13.1%）相互作用的贡献显著。使用CE-B3LYP/6-31 G(d,p)基组进行的能量框架分析表明，库仑相互作用对总能量和晶体堆积有相当大的贡献。
