Crystal structure, Hirshfeld surface analysis, DFT and mol-ecular docking studies of 4'-(benz-yloxy)-[1,1'-biphen-yl]-3-carb-oxy-lic acid.

ABSTRACT: In the title compound, C₂₀H₁₆O₃, intra-molecular C- H⋯O hydrogen bonds are observed. The dihedral angles between the aromatic benzoic acid ring and the two adjacent aromatic rings are 26.09 (4) and 69.93 (8)°, while the dihedral angle between the aromatic rings connected by the C-O-C-C [torsion angle = -175.9 (2)°] link is 89.11 (3)°. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R ₂ ²(8) ring motifs. These dimers are further linked by C-H⋯π inter-actions, forming mol-ecular sheets along (010). The mol-ecular structure was optimized by density functional theory (DFT) at the B3LYP/6-311+ G(d,p) level and the bond lengths, angles and torsion angles were compared with experimental values obtained

SUBMITTER: Kumar MH 

PROVIDER: S-EPMC11891595 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature