Crystal structure, Hirshfeld surface analysis, and DFT and mol-ecular docking studies of 6-cyanona-phthalen-2-yl 4-(benz-yloxy)benzoate.

ABSTRACT: In the title compound, C₂₅H₁₇NO₃, the torsion angle associated with the phenyl benzoate group is -173.7 (2)° and that for the benz-yloxy group is -174.8 (2)° establishing an anti-type conformation. The dihedral angles between the ten-membered cyanona-phthalene ring and the aromatic ring of the phenyl benzoate and the benz-yloxy fragments are 40.70 (10) and 87.51 (11)°, respectively, whereas the dihedral angle between the aromatic phenyl benzoate and the benz-yloxy fragments is 72.30 (13)°. In the crystal, the mol-ecules are linked by weak C-H⋯O inter-actions forming S(4) chains propagating parallel to [010]. The packing is consolidated by three C-H⋯π inter-actions and two π-π stacking inter-actions between the aromatic rings of naphthalene and

SUBMITTER: Harish Kumar M 

PROVIDER: S-EPMC11660483 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature