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（E）-5-（2-氯苯基）-7-乙基-2-氧代-2,3-二氢-1H-噻吩并[2,3-e][1,4]二氮杂䓬-4-鎓 2,4,6-三硝基苯酚盐

(E)-5-(2-Chloro-phen-yl)-7-ethyl-2-oxo-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-4-ium 2,4,6-trinitro-phenolate.

作者信息

Betz Richard, Gerber Thomas, Hosten Eric, Dayananda Alaloor S, Yathirajan Hemmige S, Ramesha A R

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Feb 1;68(Pt 2):o516-7. doi: 10.1107/S1600536812002607. Epub 2012 Jan 25.

DOI:10.1107/S1600536812002607
PMID:22347115
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3275259/
Abstract

In the title molecular salt, C(15)H(14)ClN(2)OS(+)·C(6)H(2)N(3)O(7) (-), protonation occurred on the double-bonded N atom. One of the nitro groups shows slight disorder over two orientations, with an occupancy ratio of 0.91:0.09. In the crystal, classical N-H⋯O hydrogen bonds, as well as C-H⋯O contacts connect the components into a three-dimensional network. The seven-membered ring adopts a boat-like conformation. The least-squares plane defined by its non-H atoms encloses an angle of 38.99 (6)° with the benzene ring bonded to it.

摘要

在标题分子盐C(15)H(14)ClN(2)OS(+)·C(6)H(2)N(3)O(7) (-)中，质子化发生在双键N原子上。其中一个硝基在两个取向间表现出轻微无序，占有率为0.91:0.09。在晶体中，经典的N-H⋯O氢键以及C-H⋯O接触将各组分连接成三维网络。七元环呈船式构象。由其非H原子定义的最小二乘平面与其相连的苯环成38.99 (6)°角。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bed1/3275259/2a0a2c56b26f/e-68-0o516-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bed1/3275259/d983398398b3/e-68-0o516-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bed1/3275259/2a0a2c56b26f/e-68-0o516-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bed1/3275259/d983398398b3/e-68-0o516-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bed1/3275259/2a0a2c56b26f/e-68-0o516-fig2.jpg

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本文引用的文献

1
5,7-Dimethyl-2,3-dihydro-1H-1,4-diazepin-4-ium picrate.5,7-二甲基-2,3-二氢-1H-1,4-二氮杂卓-4-鎓苦味酸盐
Acta Crystallogr Sect E Struct Rep Online. 2010 Apr 28;66(Pt 5):o1187-8. doi: 10.1107/S160053681001487X.
2
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.
3
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.
4
Identification of a potent and selective oxytocin antagonist, from screening a fully encoded differential release combinatorial chemical library.通过筛选一个完全编码的差异释放组合化学文库，鉴定出一种强效且具选择性的催产素拮抗剂。
Bioorg Med Chem Lett. 2001 May 21;11(10):1297-300. doi: 10.1016/s0960-894x(01)00201-3.
5
Dual metalloprotease inhibitors. 6. Incorporation of bicyclic and substituted monocyclic azepinones as dipeptide surrogates in angiotensin-converting enzyme/neutral endopeptidase inhibitors.
J Med Chem. 1996 Jan 19;39(2):494-502. doi: 10.1021/jm950677a.
6
Graph-set analysis of hydrogen-bond patterns in organic crystals.有机晶体中氢键模式的图形集分析。
Acta Crystallogr B. 1990 Apr 1;46 ( Pt 2):256-62. doi: 10.1107/s0108768189012929.