Suppr超能文献

()-2-(苄基-硒基)-1-苯基-乙铵硫酸氢盐一水合物的合成与绝对结构:晶体结构和 Hirshfeld 表面分析

Synthesis and absolute structure of ()-2-(benzyl-selan-yl)-1-phenyl-ethanaminium hydrogen sulfate monohydrate: crystal structure and Hirshfeld surface analyses.

作者信息

Rajegowda H R, Suchetan P A, Butcher R J, Raghavendra Kumar P

机构信息

Department of Chemistry, University College of Science, Tumkur University, Tumkur-572 103, Karnataka, India.

Department of Chemistry, Howard University, 525 College Street NW, Washington, DC, 20059, USA.

出版信息

Acta Crystallogr E Crystallogr Commun. 2021 Oct 19;77(Pt 11):1062-1066. doi: 10.1107/S2056989021010409. eCollection 2021 Nov 1.

Abstract

A hydrogen sulfate salt, CHNSe·HSO ·HO or BnSeCHCH(Ph)NH , of a chiral selenated amine ()-2-(benzyl-selan-yl)-1-phenyl-ethan-amine (BnSeCHCH(Ph)NH) has been synthesized and characterized by elemental analysis,H and C{H} NMR, FT-IR analysis, and single-crystal X-ray diffraction studies. The title salt crystallizes in the monohydrate form in the non-centrosymmetric monoclinic 2 space group. The cation is somewhat W shaped with the dihedral angle between the two aromatic rings being 60.9 (4)°. The carbon atom attached to the amine nitro-gen atom is chiral and in the configuration, and, the -C-C- bond of the -CH-CH- fragment has a staggered conformation. In the crystal structure, two HSO anions and two water mol-ecules form an (12) tetra-meric type of assembly comprised of alternating HSO anions and water mol-ecules discrete (2) O-H⋯O hydrogen bonds. This tetra-meric assembly aggregates along the axis direction as an infinite one-dimensional tape. Adjacent tapes are inter-connected discrete (2) N-H⋯O hydrogen bonds between the three amino hydrogen atoms of the cation sandwiched between the two tapes and the three HSO anions of the nearest asymmetric units, resulting in a complex two-dimensional sheet along the plane. The pendant arrangement of the cations is stabilized by C-H⋯π inter-actions between adjacent cations running as chains down the [010] axis. Secondary Se⋯O [3.1474 (4) Å] inter-actions are also observed in the crystal structure. A Hirshfeld surface analysis, including , shape-index and fingerprint plots of the cation, anion and solvent mol-ecule, was carried out to confirm the presence of various inter-actions in the crystal structure.

摘要

一种手性硒化胺()-2-(苄基硒基)-1-苯基乙胺(BnSeCHCH(Ph)NH)的硫酸氢盐CHNSe·HSO·HO或BnSeCHCH(Ph)NH已通过元素分析、H和C{H}核磁共振、傅里叶变换红外光谱分析以及单晶X射线衍射研究进行了合成和表征。标题盐以一水合物形式结晶,属于非中心对称单斜2空间群。阳离子呈 somewhat W 形,两个芳环之间的二面角为60.9(4)°。与胺氮原子相连的碳原子是手性的,构型为,并且-CH-CH-片段的-C-C-键具有交错构象。在晶体结构中,两个HSO阴离子和两个水分子形成一种(12)四聚体型组装,由交替的HSO阴离子和水分子通过离散的(2)O-H⋯O氢键组成。这种四聚体组装沿轴方向聚集形成无限的一维带。相邻的带通过夹在两个带之间的阳离子的三个氨基氢原子与最近不对称单元的三个HSO阴离子之间的离散(2)N-H⋯O氢键相互连接,从而在平面上形成复杂的二维片层。阳离子的悬垂排列通过沿[010]轴向下呈链状排列的相邻阳离子之间的C-H⋯π相互作用得以稳定。在晶体结构中还观察到了次级Se⋯O [长3.1474(4) Å]相互作用。进行了Hirshfeld表面分析,包括阳离子、阴离子和溶剂分子的、形状指数和指纹图谱,以确认晶体结构中各种相互作用的存在。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81a4/8587982/a48cb5a58f2f/e-77-01062-fig1.jpg

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验