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5-(2,4-二硝基苯基)巴比妥酸N,N-二乙基-2-羟乙铵倍半水合物

N,N-Diethyl-2-hy-droxy-ethanaminium 5-(2,4-di-nitro-phen-yl)barbiturate sesquihydrate.

作者信息

Mangaiyarkarasi Govindan, Kalaivani Doraisamyraja

机构信息

PG and Research Department of Chemistry, Seethalakshmi Ramaswami College, Tiruchirappalli 620 002, Tamil Nadu, India.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 May 11;69(Pt 6):o863-4. doi: 10.1107/S1600536813012257. Print 2013 Jun 1.

Abstract

In the title hydrated mol-ecular salt, C6H16NO(+)·C10H5N4O7 (-)·1.5H2O [systematic name: N,N-diethyl-2-hy-droxy-ethan-am-in-ium 5-(2,4-di-nitro-phen-yl)-2,6-di-oxo-1,2,3,6-tetra-hydro-pyrim-idin-4-olate sesquihydrate], the dihedral angle between the six-membered rings in the anion is 37.66 (11)°. The nitro groups ortho and para to the ring junction are rotated from their attached ring by 40.8 (3) and 23.5 (3)°, respectively. The ethanol group is disordered over two of the 'arms' of the cation in a statistical ratio. In the crystal, [010] chains of anions occur, linked by N-H⋯O and O-H⋯O hydrogen bonds, which generate R 2 (2)(8) loops. Further N-H⋯O and O-H⋯O hydrogen bonds link the components into a three-dimensional network. One of the water O atoms lies near an inversion centre and is 50% occupied.

摘要

在标题化合物水合分子盐C₆H₁₆NO⁺·C₁₀H₅N₄O₇⁻·1.5H₂O [系统名称:N,N - 二乙基 - 2 - 羟基乙铵5 - (2,4 - 二硝基苯基) - 2,6 - 二氧代 - 1,2,3,6 - 四氢嘧啶 - 4 - 醇半水合物]中,阴离子中六元环之间的二面角为37.66 (11)°。与环连接相邻和对位的硝基分别从其连接的环旋转了40.8 (3)°和23.5 (3)°。乙醇基团在阳离子的两个“臂”上无序分布,比例符合统计学规律。在晶体中,阴离子形成[010]链,通过N - H⋯O和O - H⋯O氢键相连,形成R 2 (2)(8)环。进一步的N - H⋯O和O - H⋯O氢键将各组分连接成三维网络。其中一个水分子的O原子位于一个对称中心附近,占有率为50%。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f38/3685026/a0f1e3245a7e/e-69-0o863-fig1.jpg

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