Samson Lily, Banwart Lydia, Silwal Sajan, Bond Marcus R
Department of Chemistry and Physics Southeast Missouri State University,Cape Girardeau MO 63701 USA.
IUCrdata. 2025 Aug 27;10(Pt 8):x250747. doi: 10.1107/S2414314625007473. eCollection 2025 Aug.
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.
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。