Mol-ecular structure, DFT studies and Hirshfeld analysis of anthracenyl chalcone derivatives.

ABSTRACT: The mol-ecular and crystal structure of two new chalcone derivatives, (E)-1-(anthracen-9-yl)-3-[4-(piperidin-1-yl)phen-yl]prop-2-en-1-one, C₂₈H₂₅NO, (I), and (E)-1-(anthracen-9-yl)-3-[4-(di-phenyl-amino)-phen-yl]prop-2-en-1-one, C₃₅H₂₅NO, (II), with the fused-ring system at the same position are described. In the crystals of (I) and (II), the mol-ecules are linked via C-H⋯O hydrogen bonds into inversion dimers, forming R₂²(22) and R₂²(14) ring motifs, respectively. Weak inter-molecular C-H⋯π inter-actions further help to stabilize the crystal structure, forming a two-dimensional architecture. The mol-ecular structures are optimized using density functional theory (DFT)

SUBMITTER: Zainuri DA 

PROVIDER: S-EPMC6002829 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature