Patel Urmila H, Modh Rajesh D, Shah Dhaval A
Department of Physics, Sardar Patel University, Vallabh Vidya Nagar, Gujarat 388 120, India.
Acta Crystallogr Sect E Struct Rep Online. 2013 Jul 20;69(Pt 8):o1286-7. doi: 10.1107/S1600536813019168. eCollection 2013.
The title compound, C23H21ClN4, contains two molecules (A and B) in the asymmetric unit, which are related to one another by a pseudo-inversion center. The non-aromatic pyrrolidine ring in each independent mol-ecule adopts a half-chair conformation; the ring puckering parameters are θ = 0.407 (3) Å and ϕ = 270.5 (4)°, and the pseudo-rotation parameters are ρ = 72.5 (3)° and τ = 42.2 (2)° for an N-C bond of molecule A, and the corresponding values are 0.415 (3) Å, 271.6 (4)°, 73.6 (3)° and 42.6 (2)° for molecule B. The dihedral angles between the central fused-ring system and the substituted chlorophenyl and methylphenyl rings are 66.35 and 45.59°, respectively, for molecule A, and 64.51 and 41.89° for molecule B. The geometry of all four intramolecular C-H⋯π interactions are of type III. π-π interactions involving the centroids of symmetry-related pyrrole rings of molecule B are 4.390 Å, contributing further to the stability of the molecule.
标题化合物C23H21ClN4的不对称单元中包含两个分子(A和B),它们通过一个假反演中心相互关联。每个独立分子中的非芳香吡咯烷环呈半椅式构象;对于分子A的一个N-C键,环扭曲参数为θ = 0.407 (3) Å和ϕ = 270.5 (4)°,假旋转参数为ρ = 72.5 (3)°和τ = 42.2 (2)°,分子B的相应值为0.415 (3) Å、271.6 (4)°、73.6 (3)°和42.6 (2)°。对于分子A,中心稠环系统与取代氯苯环和甲基苯环之间的二面角分别为66.35°和45.59°,对于分子B为64.51°和41.89°。所有四个分子内C-H⋯π相互作用的几何形状均为III型。涉及分子B对称相关吡咯环中心的π-π相互作用为4.390 Å,进一步有助于分子的稳定性。