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硫酸双[二氨基-(乙氧基-羰基-氨基)-甲基鎓]

Bis[diamino-(ethoxy-carbonyl-amino)-methyl-ium] sulfate.

作者信息

Tahir M Nawaz, Muir Christy, Danish Muhammad, Tariq Muhammad Ilyas, Ulkü Dinçer

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Mar 19;65(Pt 4):o785. doi: 10.1107/S160053680900912X.

DOI:10.1107/S160053680900912X
PMID:21582510
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2968979/
Abstract

In the mol-ecule of the title compound, 2C(4)H(10)N(3)O(2) (+)·SO(4) (-), the cations are planar (r.m.s. deviations = 0.0144 and 0.0236 Å) and oriented at a dihedral angle of 62.30 (4)°. Intra-molecular N-H⋯O hydrogen bonds result in the formation of two planar six-membered rings. The cations are linked to the sulfate ion through inter-molecular C-H⋯O and N-H⋯O hydrogen bonds, forming an R(2) (2)(8) ring motif. In the crystal structure, inter-molecular N-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a three-dimensional network.

摘要

在标题化合物2C(4)H(10)N(3)O(2)(+)·SO(4)(-)的分子中,阳离子呈平面状(均方根偏差分别为0.0144和0.0236 Å),且以62.30(4)°的二面角取向。分子内N-H⋯O氢键导致形成两个平面六元环。阳离子通过分子间C-H⋯O和N-H⋯O氢键与硫酸根离子相连,形成R(2)(2)(8)环模式。在晶体结构中,分子间N-H⋯O和C-H⋯O氢键将分子连接成三维网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2acd/2968979/ebe69d740ad5/e-65-0o785-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2acd/2968979/3af18fe9a997/e-65-0o785-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2acd/2968979/ebe69d740ad5/e-65-0o785-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2acd/2968979/3af18fe9a997/e-65-0o785-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2acd/2968979/ebe69d740ad5/e-65-0o785-fig2.jpg

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本文引用的文献

1
Structure validation in chemical crystallography.化学晶体学中的结构验证
Acta Crystallogr D Biol Crystallogr. 2009 Feb;65(Pt 2):148-55. doi: 10.1107/S090744490804362X. Epub 2009 Jan 20.
2
A short history of SHELX.SHELX简史。
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.
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Hydrogen bonding in 1-carbamoylguanidinium methylphosphonate monohydrate.一水合1-氨基甲酰基胍甲基膦酸酯中的氢键作用。
Acta Crystallogr C. 2003 May;59(Pt 5):o244-6. doi: 10.1107/s0108270103005857. Epub 2003 Apr 18.