5,5-二氟-10-[5-(三甲基硅基)呋喃-2-基]- 5h -4 - λ4,5 - λ4-二吡咯-[1,2-c:2′,1′-f][1,3,2]二氮杂硼的晶体结构和Hirshfeld表面分析。

IF 0.6 Q4 CRYSTALLOGRAPHY
Dmitriy M. Shchevnikov , Alexandra G. Kutasevich , Victor N. Khrustalev , Narmina A. Guliyeva , Khudayar I. Hasanov , Mehmet Akkurt , Gizachew Mulugeta Manahelohe
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引用次数: 0

摘要

在标题化合物C16H17BF2N2OSi中,分子构象由分子内的C-H⋯O氢键巩固,形成S(6)基序。在晶体中,呋喃环之间的分子对通过C-H⋯π和π-π相互作用[质心到质心距离= 3.6155 (8)Å]连接起来。这些二聚体在类似的十二元环体系的五元环之间通过π-π相互作用[质心到质心距离= 3.4041 (9)Å]连接,沿a轴方向形成带状。因此,条带之间的范德华相互作用提供了晶体内聚性。Hirshfeld表面分析表明,H⋯H(48.6%)、F⋯H/H⋯F(19.8%)和C⋯H/H⋯C(19.0%)相互作用对晶体堆积的贡献最大。
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 5,5-di­fluoro-10-[5-(tri­methyl­sil­yl)furan-2-yl]-5H-4λ4,5λ4-di­pyrrolo­[1,2-c:2′,1′-f][1,3,2]di­aza­borinine
In the title compound, C16H17BF2N2OSi, the mol­ecular conformation is stabilized by an intra­molecular C—H⋯O hydrogen bond. In the crystal, mol­ecules are connected by C—H⋯π and π–π inter­actions, forming ribbons along the a-axis direction.
In the title compound, C16H17BF2N2OSi, the mol­ecular conformation is consolidated by an intra­molecular C—H⋯O hydrogen bond, forming an S(6) motif. In the crystal, pairs of mol­ecules are connected by C—H⋯π and π–π inter­actions [centroid-to-centroid distance = 3.6155 (8) Å] between the furan rings. These dimers are linked by π–π inter­actions [centroid-to-centroid distance = 3.4041 (9) Å] between similar five-membered rings of the twelve-membered ring system, forming ribbons along the a-axis direction. As a result, the van der Waals inter­actions between the ribbons provide crystal cohesion. Hirshfeld surface analysis indicates that H⋯H (48.6%), F⋯H/H⋯F (19.8%) and C⋯H/H⋯C (19.0%) inter­actions make the most significant contributions to 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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