2-Oxo-2H-chromen-3-yl benzoate

Abstract

In the title compound, C16H10O4, the dihedral angle between the coumarin ring system (r.m.s. deviation = 0.015 Å) and the benzoate group is 83.58 (9)°, which compares to a value of 81.8° obtained from a DFT calculation at the B3LYP/6–311 G(d,p) level. In the crystal, C—O...π and C—H...π interactions and aromatic π–π [Cg...Cg = 3.7214 (14) and 3.7059 (14) Å] stacking generate a three-dimensional network.

Keywords

• crystal structure
• density functional theory
• packing features