4-溴-2-氯-苯基(E)-3-[4-(十一烷基氧基)苯基]丙烯酸酯的晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY
H. C. Devarajegowda , B. S. Palakshamurthy , H. Anil Kumar , H. T. Srinivasa , M. Harish Kumar
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引用次数: 0

摘要

在标题化合物C26H32BrClO3中,4-溴-2-氯苯基环与(烷基氧基)苯基部分芳环之间的二面角为77.21(2)°。与酯部分相关的扭转角为173.2(2)°,为反周平面。在晶体中,分子间的C-H⋯O氢键将分子连接成具有r22(10)基序的环状氢键反转二聚体。分子结构与反转中心相关,并通过两个对称的C-H⋯O相互作用连接,形成r22(10)反转二聚体基序。C-H⋯π和C-Cl⋯π的相互作用进一步巩固了填料。Hirshfeld表面分析显示,最显著的贡献是H⋯H(54.0%)、C⋯H/H⋯C(15.2%)、Br⋯H/H⋯Br(10.9%)、O⋯H/H⋯O(7.8%)和Cl⋯H/H⋯Cl(2.6%)接触。
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 analysis of 4-bromo-2-chloro­phenyl (E)-3-[4-(undec­yloxy)phen­yl]acrylate
The title was synthesized by an acid–phenol coupling reaction. In the crystal, inter­molecular C—H⋯O hydrogen bonding links the mol­ecules into cyclic hydrogen-bonded inversion dimers with R22(10) motifs. The packing is further consolidated by C—H⋯π and C—Cl⋯π inter­actions.
In the title compound, C26H32BrClO3, the dihedral angle between the 4-bromo-2-chloro­phenyl ring and the aromatic ring of (alk­yloxy)phenyl moiety is found to be 77.21 (2)°. The torsion angle associated with the ester moiety is 173.2 (2)° which is anti-periplanar. In the crystal, inter­molecular C—H⋯O hydrogen bonding links the mol­ecules into cyclic hydrogen-bonded inversion dimers with R22(10) motifs. The mol­ecular structure is associated with an inversion centre and connected through two symmetrical C—H⋯O inter­actions, forming R22(10) inversion dimer motif. The packing is further consolidated by C—H⋯π and C—Cl⋯π inter­actions. Hirshfeld surface analysis showed that the most significant contributions are from H⋯H (54.0%), C⋯H/H⋯C (15.2%), Br⋯H/H⋯Br (10.9%), O⋯H/H⋯O (7.8%) and Cl⋯H/H⋯Cl (2.6%) contacts.
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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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