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1-甲基-哌嗪-1,4-二铵二苦味酸盐

1-Methyl-piperazine-1,4-diium dipicrate.

作者信息

Dutkiewicz Grzegorz, Samshuddin S, Narayana B, Yathirajan H S, Kubicki Maciej

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Jan 15;67(Pt 2):o390-1. doi: 10.1107/S1600536811001024.

Abstract

IN THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND [SYSTEMATIC NAME: 1-methyl-piperazine-1,4-diium bis-(2,4,6-trinitro-phen-ol-ate)], C(5)H(14)N(2) (2+)·2C(6)H(2)N(3)O(7) (-), the ionic components are connected by relatively strong N-H⋯O hydrogen bonds into centrosymmetric six-membered conglomerates, which comprise two dications and four anions. Besides Coulombic inter-actions, only weak C-H⋯O inter-actions and some stacking between picrates (separation between the planes of ca. 3.4 Å but only a small overlapping) can be identified between these 'building blocks' of the crystal structure. The piperazine ring adopts a chair conformation with the methyl substituent in the equatorial position. In the picrate anions, the twist angles of the nitro groups depend on their positions relative to the phenolate O atom: it is much smaller for the NO(2) groups para to the C-O(-) group [15.23 (9)and 3.92 (14)°] than for the groups in the ortho positions [28.76 (13)-39.84 (11)°].

摘要

在标题化合物[系统名称:1-甲基-哌嗪-1,4-二铵双-(2,4,6-三硝基苯酚盐)],C(5)H(14)N(2)(2+)·2C(6)H(2)N(3)O(7)(-)的晶体结构中,离子成分通过相对较强的N-H⋯O氢键连接成中心对称的六元聚集体,其中包括两个二价阳离子和四个阴离子。除了库仑相互作用外,在晶体结构的这些“构建单元”之间,只能识别出弱的C-H⋯O相互作用和苦味酸盐之间的一些堆积作用(平面间距离约为3.4 Å,但只有很小的重叠)。哌嗪环呈椅式构象,甲基取代基位于赤道位置。在苦味酸根阴离子中,硝基的扭转角取决于它们相对于酚盐O原子的位置:与C-O(-)基团对位的NO(2)基团[15.23 (9)和3.92 (14)°]比邻位的基团[28.76 (13)-39.84 (11)°]小得多。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4783/3051773/410758cc3ee8/e-67-0o390-fig1.jpg

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