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草酸双(烯丙基铵)的晶体结构

Crystal structure of bis-(allyl-ammonium) oxalate.

作者信息

Dziuk Błażej, Zarychta Bartosz, Ejsmont Krzysztof

机构信息

Faculty of Chemistry, University of Opole, Oleska 48, 45-052 Opole, Poland.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 Nov 5;70(Pt 12):o1229-30. doi: 10.1107/S1600536814023617. eCollection 2014 Dec 1.

Abstract

The title salt, 2C3H8N(+)·C2O4 (2-), crystallized with six independent allyl-ammonium cations and three independent oxalate dianions in the asymmetric unit. One of the oxalate dianions is nearly planar [dihedral angle between CO2 planes = 1.91 (19)°], while the other two are twisted with angles of 11.3 (3) and 26.09 (13)°. One cation has a synperiplanar (cis) conformation with an N-C-C-C torsion angle of 0.9 (3)°, whereas the five remaining cations are characterized by gauche arrangements, with the N-C-C-C torsion angles ranging from 115.9 (12) to 128.8 (3)°. One of the allyl-ammonium cations is positionally disordered (fixed occupancy ratio = 0.45:0.55). In the crystal, the cations and anions are connected by a number of strong N-H⋯O and N-H⋯(O,O) hydrogen bonds, forming layers parallel to (001), with the vinyl groups protruding into the space between the layers.

摘要

标题盐2C₃H₈N⁺·C₂O₄²⁻在不对称单元中结晶,含有六个独立的烯丙基铵阳离子和三个独立的草酸二阴离子。其中一个草酸二阴离子几乎呈平面状[CO₂平面之间的二面角 = 1.91 (19)°],而另外两个则呈扭曲状,角度分别为11.3 (3)°和26.09 (13)°。一个阳离子具有同面共平面(顺式)构象,N-C-C-C扭转角为0.9 (3)°,而其余五个阳离子的特征是gauche排列,N-C-C-C扭转角范围为115.9 (12)°至128.8 (3)°。其中一个烯丙基铵阳离子存在位置无序(固定占有率 = 0.45:0.55)。在晶体中,阳离子和阴离子通过大量强N-H⋯O和N-H⋯(O,O)氢键相连,形成平行于(001)的层,乙烯基伸向层间空间。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9ff8/4257458/29162c137118/e-70-o1229-fig1.jpg

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本文引用的文献

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2
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3
Structure validation in chemical crystallography.
Acta Crystallogr D Biol Crystallogr. 2009 Feb;65(Pt 2):148-55. doi: 10.1107/S090744490804362X. Epub 2009 Jan 20.
4
A short history of SHELX.
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.

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