Kwong Huey Chong, Mahmud Pathi Imdad, Chidan Kumar C S, Quah Ching Kheng, Arafath Md Azharul
School of Chemical Sciences, Universiti Sains Malaysia, 11800 USM, Penang.
X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
Acta Crystallogr E Crystallogr Commun. 2018 Jun 28;74(Pt 7):1030-1034. doi: 10.1107/S2056989018009131. eCollection 2018 Jul 1.
In the cation of the title salt, CHNO·Br, the adamantyl moiety and the pyridiniminium ring are inclined to the ketone bridge by torsion angles of -78.1 (2) (C-C-C=O) and 58.3 (2)° (C-C-N-C), respectively, and the ketone bridge has a C-C-C-N torsion angle of 174.80 (15)°. In the crystal, the cations are connected into chains parallel to the axis by C-H⋯O hydrogen bonds. The chains are further linked into layers parallel to the plane by N-H⋯Br and C-H⋯Br hydrogen bonds, C-H⋯π inter-actions and π-π stacking inter-actions [centroid-to-centroid distance = 3.5657 (11) Å]. A Hirshfeld surface analysis, which comprises the surface, electrostatic potential map and two-dimensional fingerprint plots, was carried out to verify the contribution of the various inter-molecular inter-actions.
在标题盐CHNO·Br的阳离子中，金刚烷基部分和吡啶亚胺鎓环分别以-78.1 (2)°（C-C-C=O）和58.3 (2)°（C-C-N-C）的扭转角相对于酮桥倾斜，且酮桥的C-C-C-N扭转角为174.80 (15)°。在晶体中，阳离子通过C-H⋯O氢键连接成平行于 轴的链。这些链通过N-H⋯Br和C-H⋯Br氢键、C-H⋯π相互作用以及π-π堆积相互作用[质心到质心距离 = 3.5657 (11) Å]进一步连接成平行于 平面的层。进行了包括表面、静电势图和二维指纹图谱的 Hirshfeld 表面分析，以验证各种分子间相互作用的贡献。
