Synthesis, crystal structure and computational analysis of 2,7-bis-(4-chloro-phen-yl)-3,3-dimethyl-1,4-diazepan-5-one.

ABSTRACT: In the title compound, C₁₉H₂₀Cl₂N₂O, the seven-membered 1,4-diazepane ring adopts a chair conformation while the 4-chloro-phenyl substituents adopt equatorial orientations. The chloro-phenyl ring at position 7 is disordered over two positions [site occupancies 0.480 (16):0.520 (16)]. The dihedral angle between the two benzene rings is 63.0 (4)°. The methyl groups at position 3 have an axial and an equatorial orientation. The compound exists as a dimer exhibiting inter-molecular N-H⋯O hydrogen bonding with R ² ₂(8) graph-set motifs. The crystal structure is further stabilized by C-H⋯O hydrogen bonds together with two C-Cl⋯π (ring) inter-actions. The geometry was optimized by DFT using the B3LYP/6-31 G(d,p) level basis

SUBMITTER: Akila S 

PROVIDER: S-EPMC10833417 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature