甲基6-氨基-5-氰基-2-(2-甲基-氧-2-氧-基)-4-(4-硝基-苯基)-4- h -吡喃-3-羧酸酯的晶体结构和Hirshfeld表面分析、分子间相互作用能和能量框架

IF 0.5 Q4 CRYSTALLOGRAPHY
Farid N. Naghiyev , Tuncer Hökelek , Victor N. Khrustalev , Huseyn M. Mamedov , Alebel N. Belay , Jamshid Ashurov , Ibrahim G. Mamedov
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引用次数: 0

摘要

标题化合物含有吡喃环和苯环,吡喃环呈扁船状构象。在晶体中,分子间N - h⋯N氢键将分子连接成中心对称的二聚体,形成R22(12)环基序,它们通过N - h⋯O氢键连接成三维结构。除了范德华相互作用和N - h⋯N和N - h⋯O氢键外,卤素键、四元键和烟原键在晶体结构的内聚中也起着重要作用。标题化合物C17H15N3O7含有吡喃环和苯环,其中吡喃环呈扁船状构象。在晶体中,分子间的N - h⋯N氢键将分子连接成中心对称的二聚体,形成R22(12)环基序。这些二聚体通过N-H⋯O氢键连接成三维结构。Hirshfeld表面分析表明,对晶体堆积最重要的贡献是H⋯O/O⋯H(29.7%)、H⋯H(28.7%)、H⋯C/C⋯H(16.0%)和H⋯N/N⋯H(12.9%)相互作用。除了范德华相互作用和N - h⋯N和N - h⋯O氢键外,卤素键、四元键和烟原键在晶体结构的内聚中也起着重要作用。
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, inter­molecular inter­action energies and energy frameworks of methyl 6-amino-5-cyano-2-(2-meth­oxy-2-oxoeth­yl)-4-(4-nitro­phen­yl)-4H-pyran-3-carboxyl­ate
The title compound contains pyran and phenyl rings, with the pyran ring in a flattened-boat conformation. In the crystal, inter­molecular N—H⋯N hydrogen bonds link the mol­ecules into centrosymmetric dimers, forming R22(12) ring motifs, which are linked by N—H⋯O hydrogen bonds into a three-dimensional architecture. In addition to van der Waals inter­actions and N—H⋯N and N—H⋯O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.
The title compound, C17H15N3O7, contains pyran and phenyl rings, with the pyran ring exhibiting a flattened-boat conformation. In the crystal, inter­molecular N—H⋯N hydrogen bonds link the mol­ecules into centrosymmetric dimers, forming R22(12) ring motifs. These dimers are linked through N—H⋯O hydrogen bonds into a three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (29.7%), H⋯H (28.7%), H⋯C/C⋯H (16.0%) and H⋯N/N⋯H (12.9%) inter­actions. In addition to van der Waals inter­actions and N—H⋯N and N—H⋯O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.
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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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