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

• 出版年: Acta Crystallographica Section E: Crystallographic Communications
• 主要な著者: Dmitriy M. Shchevnikov, Alexandra G. Kutasevich, Victor N. Khrustalev, Narmina A. Guliyeva, Khudayar I. Hasanov, Mehmet Akkurt, Gizachew Mulugeta Manahelohe
• フォーマット: 論文
• 言語: 英語
• 出版事項: International Union of Crystallography 2025-07-01
• 主題: crystal structure; c—h...π interactions; π–π interactions; hirshfeld surface analysis
• オンライン･アクセス: https://journals.iucr.org/paper?S2056989025004888
• ISSN: 2056-9890

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.