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4-[2-(苄基硫烷基)乙酰基]-3,4-二氢喹喔啉-2(1H)-酮

4-[2-(Benzyl-sulfan-yl)acet-yl]-3,4-dihydro-quinoxalin-2(1H)-one.

作者信息

Nasir Waqar, Munawar Munawar Ali, Nadeem Sohail, Amjad Rana, Adnan Ahmad

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Apr 1;67(Pt 4):o848. doi: 10.1107/S1600536811008178. Epub 2011 Mar 12.

DOI:10.1107/S1600536811008178
PMID:21754130
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3099835/
Abstract

In the title compound, C(17)H(16)N(2)O(2)S, the pyrazinone ring is non-planar (r.m.s. deviation = 0.1595 Å), with maximum deviations for the 4-position N atom and the adjacent non-fused-ring C atom of 0.2557 (15) and -0.2118 (16) Å, respectively. The dihedral angle between the benzyl ring and pyrazinone rings is 30.45 (18)°. Inter-molecular N-H⋯O hydrogen-bonding inter-actions forms inversion dimers which lead to eight-membered R(2) (2)(8) ring motifs. The dimers are further connected by C-H⋯O inter-actions.

摘要

在标题化合物C(17)H(16)N(2)O(2)S中，吡嗪酮环是非平面的（均方根偏差 = 0.1595 Å），4位N原子和相邻非稠环C原子的最大偏差分别为0.2557 (15) Å和 -0.2118 (16) Å。苄基环与吡嗪酮环之间的二面角为30.45 (18)°。分子间N-H⋯O氢键相互作用形成反演二聚体，导致形成八元R(2) (2)(8)环模式。二聚体通过C-H⋯O相互作用进一步连接。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/113c/3099835/42f395f79551/e-67-0o848-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/113c/3099835/f0ffdec6c70e/e-67-0o848-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/113c/3099835/42f395f79551/e-67-0o848-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/113c/3099835/f0ffdec6c70e/e-67-0o848-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/113c/3099835/42f395f79551/e-67-0o848-fig2.jpg

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本文引用的文献

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4-[(2,5-Dimethyl-anilino)acet-yl]-3,4-di-hydro-quinoxalin-2(1H)-one.4-[(2,5-二甲基苯胺基)乙酰基]-3,4-二氢喹喔啉-2(1H)-酮
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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.
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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.