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5-(4-Chloro­phen­yl)-7-(4-methyl­phen­yl)-4-(pyrrolidin-1-yl)-7H-pyrrolo­[2,3-d]pyrimidine

The title compound, C(23)H(21)ClN(4), 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 mol­ecule adopts a half-chair conformation; the ring puckering parameters are θ = 0.407 ...

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Detalles Bibliográficos
Autores principales: Patel, Urmila H., Modh, Rajesh D., Shah, Dhaval A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3793780/
https://www.ncbi.nlm.nih.gov/pubmed/24109367
http://dx.doi.org/10.1107/S1600536813019168
Descripción
Sumario:The title compound, C(23)H(21)ClN(4), 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 mol­ecule 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.