Crystal structure of 2-oxo-2H-chromen-3-yl propanoate

Abstract

In the title compound, C12H10O4, the dihedral angle between the coumarin ring system [maximum deviation = 0.033 (8) Å] and the propionate side chain is 78.48 (8)°. In the crystal, weak C—H...O hydrogen bonds generate inversion dimers and and C—H...π and π–π interactions link the dimers into a three-dimensional network. A quantum chemical calculation is in good agreement with the observed structure.

Keywords

• crystal structure
• π–π interactions
• C—H...π interactions
• chromane
• quantum-chemical calculations