Kubono Koji, Tani Keita, Kashiwagi Yukiyasu
Osaka Kyoiku University, 4-698-1 Asahigaoka Kashiwara Osaka 582-8582 Japan.
Osaka Research Institute of Industrial Science and Technology, 1-6-50 Morinomiya, Joto-ku, Osaka 536-8553, Japan.
Acta Crystallogr E Crystallogr Commun. 2025 Jan 1;81(Pt 1):20-23. doi: 10.1107/S2056989024011782.
The asymmetric unit of the title compound is composed of one host mol-ecule, -4-(1 ,5 -3-aza-1,5(3,9)-dicarbazola-cyclo-octa-phane-3-yl)benzo-nitrile and one di-chloro-methane solvate mol-ecule, CHN·CHCl. The host mol-ecule possesses a planar chirality but crystallizes as a racemate in the space group 2/. It adopts an -configuration, in which two carbazole rings are partially overlapped with a parallel orientation. The two carbazole ring systems are slightly bent, and the C atoms at the 3- and 1-positions show the largest deviations from the mean planes. The dihedral angle between two carbazole rings is 9.42 (3)°, forming an intra-molecular parallel π-π inter-action [⋯ = 3.2755 (9) Å]. In the crystal, the mol-ecules are linked host-host and host-guest C-H⋯π inter-actions, forming chain structures along the -axis direction. The mol-ecules are linked into a ribbon structure along the axis direction by further C-H⋯π inter-actions. As a result, The mol-ecules are cross-linked by C-H⋯π inter-actions into a three-dimensional network.
标题化合物的不对称单元由一个主体分子,即 -4-(1,5 -3-氮杂-1,5(3,9)-二咔唑环辛烷-3-基)苯甲腈和一个二氯甲烷溶剂化物分子CHN·CHCl组成。主体分子具有平面手性,但在空间群2/中以外消旋体形式结晶。它采用 -构型,其中两个咔唑环部分重叠且取向平行。两个咔唑环系统略有弯曲,3位和1位的C原子与平均平面的偏差最大。两个咔唑环之间的二面角为9.42 (3)°,形成分子内平行π-π相互作用[⋯ = 3.2755 (9) Å]。在晶体中,分子通过主体-主体和主体-客体C-H⋯π相互作用相连,沿 -轴方向形成链状结构。分子通过进一步的C-H⋯π相互作用沿轴方向连接成带状结构。结果,分子通过C-H⋯π相互作用交联成三维网络。