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Abstract：
The title compound, C25H20N2, (I), was synthesized from the condensation reaction of anthracene-9-carbaldehyde and tryptamine in dry ethanol. The indole ring system (r.m.s. deviation = 0.016 Å) makes a dihedral angle of 63.56 (8)° with the anthracene ring (r.m.s. deviation = 0.023 Å). There is a short intra-molecular C-H⋯N inter-action present, and a C-H⋯π inter-action involving the two ring systems. In the crystal, the indole H atom forms an inter-molecular N-H⋯π inter-action, linking mol-ecules to form chains along the b-axis direction. There are also C-H⋯π inter-actions present, involving the central and terminal rings of the anthracene unit, linking the chains to form an overall two-dimensional layered structure, with the layers parallel to the bc plane. The density functional theory (DFT) optimized structure, at the B3LYP/6-311 G(d,p) level, is compared with the experimentally determined mol-ecular structure in the solid state.
摘要：
标题化合物，C25H20N2,(I),由蒽-9-甲醛和色胺在干燥乙醇中的缩合反应合成。吲哚环系统（r.m.s.偏差=0.016Λ）与蒽环形成63.56（8）°的二面角（r.m.s.偏差=0.023Λ）。存在短的分子内C-H-N相互作用，以及涉及两个环系统的C-H_π相互作用。在水晶里,吲哚H原子形成分子间N-H-π相互作用，连接mol-ecules以形成沿b轴方向的链。还存在C-H-π相互作用，涉及蒽单元的中心和末端环，连接链形成一个整体的二维层状结构，层平行于BC平面。密度泛函理论(DFT)优化结构,在B3LYP/6-311G（d，p)水平，与实验确定的固态分子结构进行比较。
