2-甲基-喹唑啉-4(3H)- 1氯化氢的晶体结构和Hirshfeld表面分析。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-02-01 DOI:10.1107/S2056989025000258

Muzaffar Davlatboev , Sevara Allabergenova , Fazliddin Zulpanov , Ubaydullo Yakubov , Akmaljon Tojiboev , Tulkinjon Sattarov

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引用次数: 0

摘要

标题盐（系统名称：2-甲基-4-氧-3,4-二氢喹唑啉-1-氯化铵）C9H9N2O+·Cl-具有正方正对称（Pbcm）。除了两个甲基H原子外，分子阳离子的所有原子都位于一个镜面附近，使得喹唑啉部分完全平面。单个分子在晶体中排列成（001）层。超分子特征包括N-H， Cl氢键相互作用，导致沿[010]与d11(2)和c12(6)图集基序形成之字形链。此外，相邻层苯环之间存在弱π-π堆积相互作用。Hirshfeld表面分析显示，对表面接触最重要的贡献是H⋯H (36.1%), H⋯C/C⋯H（25.8%）和H⋯O/O⋯H（17.7%）相互作用。

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Crystal structure and Hirshfeld surface analysis of 2-methylquinazolin-4(3H)-one hydrochloride

The quinazolinium moiety of the organic cation is located about a mirror plane. In the crystal, individual cations are linked into [010] zigzag chains by N—H⋯Cl hydrogen-bonding interactions.

The title salt (systematic name: 2-methyl-4-oxo-3,4-dihydroquinazolin-1-ium chloride), C₉H₉N₂O⁺·Cl⁻, has orthorhombic (Pbcm) symmetry. Except for two methyl H atoms, all atoms of the molecular cation are located about a mirror plane, making the quinazolinium moiety exactly planar. Individual molecules are arranged in (001) layers in the crystal. Supramolecular features include N—H⋯Cl hydrogen-bonding interactions, leading to zigzag chains along [010] with D₁¹(2) and C₁²(6) graph-set motifs. Additionally, weak π–π stacking interactions occur between benzene rings in adjacent layers. Hirshfeld surface analysis revealed that the most important contributions to the surface contacts are from H⋯H (36.1%), H⋯C/C⋯H (25.8%), and H⋯O/O⋯H (17.7%) interactions.

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.