2-(6-碘-4-氧代-3,4-二氢喹唑啉-3-基)乙烷磺酰氟的结构、 Hirshfeld表面及三维相互作用能研究
Structural, Hirshfeld surface and three-dimensional inter-action energy studies of 2-(6-iodo-4-oxo-3,4-di-hydro-quinazolin-3-yl)ethane-sulfonyl fluoride.
作者信息
Ganesha D P, Sreenatha N R, Shankara S R, Lakshminarayana B N
机构信息
Department of Engineering Physics, Adichunchanagiri Institute of Technology, Chikkamagaluru - 577102, Karnataka, India.
Department of Physics, Government Engineering College, B M Road, Dairy Circle, Hassan - 573 201, Karnataka, India.
出版信息
Acta Crystallogr E Crystallogr Commun. 2023 Jan 6;79(Pt 2):65-69. doi: 10.1107/S205698902201221X. eCollection 2023 Jan 1.
Abstract
In the crystal, mol-ecules of the title compound, CHFINOS, are connected through C-H⋯N and C-H⋯O hydrogen bonds, I⋯O halogen bonds, π-π stacking inter-actions between the benzene and pyrimidine rings, and edge-to-edge electrostatic inter-actions, as shown by the analysis of the Hirshfeld surface and two-dimensional fingerprint plots, as well as inter-molecular inter-action energies calculated using the electron-density model at the HF/3-21 G level of theory.
摘要
在晶体中，标题化合物CHFINOS的分子通过C-H⋯N和C-H⋯O氢键、I⋯O卤键、苯环与嘧啶环之间的π-π堆积相互作用以及边对边静电相互作用相连，这是通过对Hirshfeld表面和二维指纹图谱的分析以及使用HF/3-21 G理论水平的电子密度模型计算的分子间相互作用能所表明的。
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