Synthesis, crystal structure, Hirshfeld surface analysis, density function theory calculations and photophysical properties of methyl 4'-[(4-bromobenzo-yl)-oxy]biphenyl-4-carboxyl-ate: a compound with bromine⋯oxygen contacts.

ABSTRACT: In the mol-ecular title compound, C₂₁H₁₅BrO₄, the dihedral angles between the aromatic bromo-benzene ring and the immediate neighbors (first and second aromatic ring of the biphenyl moiety) are 56.57 (2) and 50.91 (4)°. The dihedral angle between the aromatic rings of the biphenyl fragment is 5.78 (4)°. The torsion angles across the ester groups associated with bromo-benzene and methyl moieties are 178.0 (1) and 176.86 (2)°, respectively, revealing an anti-periplanar conformation in both cases. In the crystal, the packing of the mol-ecules is stabilized by Br⋯O contacts running infinitely along [001]. In addition, the crystal packing is consolidated by various C-H⋯π inter-actions. Hirshfeld surface analysis revealed that the most important contributi

SUBMITTER: Anilkumar H 

PROVIDER: S-EPMC11891586 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature