4-Amino-3,5-dichloropyridine

IUCrData Pub Date : 2024-11-01 Epub Date: 2024-11-22 DOI:10.1107/S2414314624011209

Thankappan Ramalakshmi Anantheeswary , Sundaramoorthy Gomathi , Ramu Shyamaladevi , Samson Jegan Jennifer , Ibrahim Abdul Razak

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Abstract

The crystal structure of 4-amino-3,5-dichloropyridine was determined by single-crystal X-ray diffraction technique and its molecular interactions were investigated.

The title compound, C₅H₄Cl₂N₂, crystallizes with one molecule in the asymmetric unit. In the crystal, the molecular entities are assembled through strong N—H⋯N hydrogen bonding, forming supramolecular chains extending along the b-axis direction. These chains are interconnected by offset π–π stacking interactions and consolidated by halogen–π interactions. The molecular interactions were quantified 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%) interactions. Energy framework analysis using the CE-B3LYP/6–31 G(d,p) basis set revealed that Coulombic interactions make a considerable contribution to the total energy and crystal packing.

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4-Amino-3 5-di-chloro-pyridine。

标题化合物C5H4Cl2N2与不对称单元中的一个分子结晶。在晶体中，分子实体通过强N- h⋯N氢键组装，形成沿b轴方向延伸的超分子链。这些链通过偏移π-π堆叠相互作用相互连接，并通过卤素-π相互作用巩固。通过Hirshfeld表面分析对分子相互作用进行了定性，显示Cl⋯H/H⋯Cl（40.1%）、H⋯H（15.7%）和N⋯H /H⋯N（13.1%）相互作用的显著贡献。利用CE-B3LYP/6-31 G（d,p）基集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。

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