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

ABSTRACT: 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 ? = 0.407?(3)?Å and ? = 270.5?(4)°, and the pseudo-rotation parameters are ? = 72.5?(3)° and ? = 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?? interactions are of type III. ?-? interactions involving the centroids of symmetry-related pyrrole rings of molecule B are 4.390?Å, contributing further to the stability of the molecule.

SUBMITTER: Patel UH 

PROVIDER: S-EPMC3793780 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature