Suppr超能文献

1,3,5-三氟-2,4,6-三碘苯哌嗪(2/1)

1,3,5-Tri-fluoro-2,4,6-tri-iodo-benzene-piperazine (2/1).

作者信息

Hajjar Christelle, Ovens Jeffrey S, Bryce David L

机构信息

Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, ON K1N6N5, Canada.

出版信息

IUCrdata. 2021 Oct 13;6(Pt 10):x211044. doi: 10.1107/S2414314621010440. eCollection 2021 Oct.

Abstract

The single-crystal structure of the title compound, CHN·2CFI, features a moderately strong halogen bond between one of the three crystallographically distinct iodine atoms and the nitro-gen atom. The iodine-nitro-gen distance is 2.820 (3) Å, corresponding to 80% of the sum of their van der Waals radii. The C-I⋯N halogen bond angle is 178.0 (1)°, consistent with the linear inter-action of nitro-gen a σ-hole opposite the carbon-iodine covalent bond. The other two iodine atoms do not engage in halogen bonding. Some weak C-H⋯F and -H⋯I interactions are also observed. The complete piperazine molecule is generated by symmetry.

摘要

标题化合物CHN·2CFI的单晶结构显示,在三个晶体学上不同的碘原子之一与氮原子之间存在中等强度的卤素键。碘-氮距离为2.820 (3) Å,相当于它们范德华半径之和的80%。C-I⋯N卤素键角为178.0 (1)°,这与氮与碳-碘共价键对面的σ-空穴的线性相互作用一致。另外两个碘原子不参与卤素键合。还观察到一些弱的C-H⋯F和C-H⋯I相互作用。完整的哌嗪分子由对称性产生。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/29b1/9462296/58145ff01da8/x-06-x211044-fig1.jpg

文献检索

告别复杂PubMed语法,用中文像聊天一样搜索,搜遍4000万医学文献。AI智能推荐,让科研检索更轻松。

立即免费搜索

文件翻译

保留排版,准确专业,支持PDF/Word/PPT等文件格式,支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述,25分钟生成高质量综述,智能提取关键信息,辅助科研写作。

立即免费体验