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5-甲基-2-硝基苯胺

5-Methyl-2-nitro-aniline.

作者信息

Samson Lily, Banwart Lydia, Silwal Sajan, Bond Marcus R

机构信息

Department of Chemistry and Physics Southeast Missouri State University,Cape Girardeau MO 63701 USA.

出版信息

IUCrdata. 2025 Aug 27;10(Pt 8):x250747. doi: 10.1107/S2414314625007473. eCollection 2025 Aug.

DOI:10.1107/S2414314625007473
PMID:40917531
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12412678/
Abstract

The bond lengths and angles within the title mol-ecule, CHNO, conform to average values for other 5-substituted-2-nitro-anilines, and with those calculated by a DFT geometry optimization. The short C-NH bond length of 1.3469 (12) Å is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N-H⋯O hydrogen bonds link the mol-ecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along to complete the structure.

摘要

标题分子CHNO内的键长和键角与其他5-取代-2-硝基苯胺的平均值相符，并与通过密度泛函理论（DFT）几何优化计算得到的值一致。苯胺N原子与环的芳香π键体系有显著的参与，其C-NH键长较短，为1.3469 (12) Å。在扩展结构中，N-H⋯O氢键将分子连接成[001]链带，这些链带聚集形成拉链状折叠带。平行带层沿 堆叠以完成结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/17f5/12412678/e70a13e0d6cd/x-10-x250747-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/17f5/12412678/47db8a636f5d/x-10-x250747-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/17f5/12412678/03cab4d219dc/x-10-x250747-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/17f5/12412678/0311ceb9addf/x-10-x250747-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/17f5/12412678/ac0d87ca8ff0/x-10-x250747-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/17f5/12412678/e70a13e0d6cd/x-10-x250747-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/17f5/12412678/47db8a636f5d/x-10-x250747-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/17f5/12412678/03cab4d219dc/x-10-x250747-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/17f5/12412678/0311ceb9addf/x-10-x250747-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/17f5/12412678/ac0d87ca8ff0/x-10-x250747-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/17f5/12412678/e70a13e0d6cd/x-10-x250747-fig5.jpg

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