一种吡啶亚胺溴盐的晶体结构和 Hirshfeld 表面分析：1-[2-([1,1'-联苯]-4-基)-2-氧代乙基]-3-甲基-1,4-二氢吡啶-4-亚胺溴盐
Crystal structure and Hirshfeld surface analysis of a pyridiniminium bromide salt: 1-[2-([1,1'-biphen-yl]-4-yl)-2-oxoeth-yl]-3-methyl-1,4-di-hydro-pyridin-4-iminium bromide.
作者信息
Sheshadri S N, Kwong Huey Chong, Chidan Kumar C S, Quah Ching Kheng, Siddaraju B P, Veeraiah M K, Hamid Muhammad Aiman Bin Abd, Warad Ismail
机构信息
Department of Chemistry, GSSS Institute of Engineering & Technology for Women, Mysuru 570 016, Karnataka, India.
School of Chemical Sciences, Universiti Sains Malaysia, Penang 11800 USM, Malaysia.
出版信息
Acta Crystallogr E Crystallogr Commun. 2018 Apr 27;74(Pt 5):752-756. doi: 10.1107/S2056989018006217. eCollection 2018 May 1.
In the cation of the title salt, CHNO·Br, the phenyl rings are inclined to one another by 38.38 (8)°, whereas the central phenyl ring and the pyridiniminium ring are almost perpendicular with a dihedral angle of 87.37 (9)°. The N=C cationic double bond was verified by the shortened bond length of 1.337 (2) Å. In the crystal, the Br anion is linked to the cation by an N-H⋯Br hydrogen bond. C-H⋯O hydrogen bonds link adjacent pyridiniminium cations into inversion dimers with an (18) graph-set motif. These dimers are stacked in a phen-yl-phenyl T-shaped geometry through C-H⋯π inter-actions. A Hirshfeld surface analysis was conducted to verify the contributions of the different inter-molecular inter-actions.
在标题盐CHNO·Br的阳离子中，苯环彼此间倾斜38.38 (8)°，而中心苯环与吡啶亚胺鎓环几乎垂直，二面角为87.37 (9)°。N=C阳离子双键通过缩短至1.337 (2) Å的键长得到证实。在晶体中，Br−阴离子通过N−H⋯Br氢键与阳离子相连。C−H⋯O氢键将相邻的吡啶亚胺鎓阳离子连接成具有(18)图集 motif的反演二聚体。这些二聚体通过C−H⋯π相互作用以苯基-苯基T形几何结构堆积。进行了 Hirshfeld 表面分析以验证不同分子间相互作用的贡献。
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