(E)-2-[(芘-1-基甲基)氨基]-乙醇的晶体结构和赫希菲尔德表面分析、晶体空洞、相互作用能计算和能量框架。

IF 0.6 Q4 CRYSTALLOGRAPHY
Naser E. Eltayeb , Tuncer Hökelek , Jamal Lasri
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引用次数: 0

摘要

标题化合物C19H15NO含有一个芘环体系,由四个以平面构型排列的熔融苯环组成。在晶体中,分子间的O-H⋯N氢键沿着c轴方向将分子连接成无限链。相邻分子苯环之间的π-π堆叠相互作用有助于巩固三维结构。Hirshfeld表面分析表明,对晶体堆积最重要的贡献是H⋯H (56.4%), H⋯C/C⋯H(16.6%)和C⋯C(15.8%)相互作用。计算得到晶体空洞体积为76.07 Å3,自由空间百分比为5.79%,说明晶体填料中不存在较大的空洞。对静电、色散和总能量框架的评估表明,色散能量贡献占主导地位,而氢键、π⋯π和范德华相互作用是晶体填料中主要的相互作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Crystal structure and Hirshfeld surface analyses, crystal voids, inter­action energy calculations and energy frameworks of (E)-2-[(pyren-1-yl­methylidene)amino]­ethanol
The title compound contains a pyrene ring system consisting of four fused benzene rings arranged in a planar configuration. In the crystal, inter­molecular O—H⋯N hydrogen bonds link the mol­ecules into infinite chains along the c- axis direction. π–π stacking inter­actions between the benzene rings of adjacent mol­ecules help to consolidate the three-dimensional architecture.
The title compound, C19H15NO, contains a pyrene ring system, consisting of four fused benzene rings arranged in a planar configuration. In the crystal, inter­molecular O—H⋯N hydrogen bonds link the mol­ecules into infinite chains along the c-axis direction. π–π stacking inter­actions between the benzene rings of adjacent mol­ecules help to consolidate the three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (56.4%), H⋯C/C⋯H (16.6%) and C⋯C (15.8%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 76.07 Å3 and 5.79%, showing that there is no large cavity in the crystal packing. An evaluation of the electrostatic, dispersion and total energy frameworks indicates that the dispersion energy contribution is dominant while hydrogen bonding, π⋯π and van der Waals inter­actions are the dominant inter­actions in the crystal packing.
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来源期刊
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.
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