Rivera Augusto, Pacheco Dency José, Ríos-Motta Jaime, Pojarová Michaela, Dušek Michal
Acta Crystallogr Sect E Struct Rep Online. 2011 Nov;67(Pt 11):o3071. doi: 10.1107/S160053681104044X. Epub 2011 Oct 29.
The cyclo-hexane ring in the title compound, C(21)H(24)N(8), adopts a chair conformation and the five-membered heterocyclic ring to which it is fused adopts a twist conformation on their common C-C bond. The substituents on the N atoms of the central five-membered heterocycle are arranged trans with respect to the central ring. The terminal benzotriazole rings are oriented at angles of 74.66 (8) and 84.18 (8)° with respect to the mean plane of the central heterocycle. The angle between the two benzotriazole rings is 30.80 (9)°. The bond lengths and angles are within normal ranges; the largest deviation from expecta-tion is for a long N-CH(2) bond length [1.476 (2) Å] as a consequence of an anomeric effect. In the crystal, mol-ecules are connected by C-H⋯N hydrogen bonds.
标题化合物C(21)H(24)N(8)中的环己烷环呈椅式构象,与之稠合的五元杂环在其共同的C-C键上呈扭曲构象。中心五元杂环N原子上的取代基相对于中心环呈反式排列。末端苯并三唑环相对于中心杂环的平均平面的取向角度分别为74.66 (8)°和84.18 (8)°。两个苯并三唑环之间的夹角为30.80 (9)°。键长和键角在正常范围内;由于端基异构效应,最大的偏差是一个较长的N-CH(2)键长[1.476 (2) Å]。在晶体中,分子通过C-H⋯N氢键相连。