5,5-二氟-10-[5-(三甲基硅基)呋喃-2-基]-5,4λ,5λ-二吡咯并-[1,2-α:2',1'-][1,3,2]二氮杂硼宁的晶体结构与 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of 5,5-di-fluoro-10-[5-(tri-methyl-sil-yl)furan-2-yl]-5-4λ,5λ-di-pyrrolo-[1,2-:2',1'-][1,3,2]di-aza-borinine.
作者信息
Shchevnikov Dmitriy M, Kutasevich Alexandra G, Khrustalev Victor N, Guliyeva Narmina A, Hasanov Khudayar I, Akkurt Mehmet, Manahelohe Gizachew Mulugeta
机构信息
RUDN University, 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation.
Zelinsky Institute of Organic Chemistry of RAS, 4, 7 Leninsky Prospect, 119991 Moscow, Russian Federation.
出版信息
Acta Crystallogr E Crystallogr Commun. 2025 Jun 6;81(Pt 7):582-586. doi: 10.1107/S2056989025004888. eCollection 2025 Jul 1.
In the title compound, CHBFNOSi, the mol-ecular conformation is consolidated by an intra-molecular C-H⋯O hydrogen bond, forming an (6) motif. In the crystal, pairs of mol-ecules are connected by C-H⋯π and π-π inter-actions [centroid-to-centroid distance = 3.6155 (8) Å] between the furan rings. These dimers are linked by π-π inter-actions [centroid-to-centroid distance = 3.4041 (9) Å] between similar five-membered rings of the twelve-membered ring system, forming ribbons along the -axis direction. As a result, the van der Waals inter-actions 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%) inter-actions make the most significant contributions to the crystal packing.
在标题化合物CHBFNOSi中，分子构象通过分子内C—H⋯O氢键得以巩固，形成一个(6) 基序。在晶体中，分子对通过呋喃环之间的C—H⋯π和π–π相互作用[质心到质心距离 = 3.6155 (8) Å]相连。这些二聚体通过十二元环体系中相似五元环之间的π–π相互作用[质心到质心距离 = 3.4041 (9) Å]相连，沿轴方向形成带状结构。因此，这些带状结构之间的范德华相互作用提供了晶体的内聚力。 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为显著。
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