Maheswari Subramani Uma, Senthilkumar Srinivasan, Selvanayagam Sivashanmugam
Department of Chemistry Annamalai University, Annamalainagar Chidambaram 608 002 India.
Department of Science and Humanities, Dhaanish Ahmed Institute of Technology, Coimbatore 641 042, India.
Acta Crystallogr E Crystallogr Commun. 2025 Apr 8;81(Pt 5):389-392. doi: 10.1107/S205698902500297X. eCollection 2025 May 1.
In the title compound, CHNO, (), the aniline and phenol rings form a dihedral angle of 62.1 (1)°. Inter-molecular N-H⋯O and O-H⋯O hydrogen bonds lead to the formation of sheets extending parallel to (010). Inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing (42.2%). The mol-ecular structure was optimized by density functional theory (DFT) at the B3LYP/6-31 G(d,p) level and was compared with the experimentally determined mol-ecular structure in the solid state.
在标题化合物CHNO（）中，苯胺环和苯酚环形成的二面角为62.1 (1)°。分子间的N-H⋯O和O-H⋯O氢键导致形成平行于(010)延伸的片层。使用 Hirshfeld 表面分析对分子间相互作用进行了量化和分析，结果表明H⋯H相互作用对晶体堆积的贡献最大（42.2%）。通过密度泛函理论（DFT）在B3LYP/6-31 G(d,p)水平上对分子结构进行了优化，并与固态下实验测定的分子结构进行了比较。
