5-(4-Chloro-phen-yl)-7-(4-methyl-phen-yl)-4-(pyrrolidin-1-yl)-7H-pyrrolo-[2,3-d]pyrimidine. 2013

Urmila H Patel, and Rajesh D Modh, and Dhaval A Shah
Department of Physics, Sardar Patel University, Vallabh Vidya Nagar, Gujarat 388 120, India.

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.

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