Crystal structure, DFT and MEP study of (E)-2-[(2-hydroxy-5-methoxybenzylidene)amino]benzonitrile

Abstract

The asymmetric unit of the title compound, C15H12N2O2, contains two crystallographically independent molecules in which the dihedral angles between the benzene rings in each are 13.26 (5) and 7.87 (5)°. An intramolecular O—H...N hydrogen bonds results in the formation of an S(6) ring motif. In the crystal, molecules are linked by weak C—H...O and C—H...N hydrogen bonds, forming layers parallel to (011). In addition, π–π stacking interactions with centroid–centroid distances in the range 3.693 (2)–3.931 (2) Å complete the three-dimensional network.

Keywords

• crystal structure
• 2-hydroxy-5-methoxybenzaldehyde
• weak hydrogen bonding
• 2-aminobenzonitrile