Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate

Abstract

The title compound, C11H8O5(CH3)2SO, is a new coumarin derivative. The asymmetric unit contains two coumarin molecules (A and B) and two dimethylsulfoxide solvent molecules (A and B). The dihedral angle between the pyran and benzene rings in the chromene moiety is 3.56 (2) for molecule A and 1.83 (2) for molecule B. In molecule A, the dimethyl sulfoxide sulfur atom is disordered over two positions with a refined occupancy ratio of 0.782 (5):0.218 (5). In the crystal, molecules are linked by O-H O hydrogen bonds, forming chains running along the c-axis direction. The chains are linked by C-H O hydrogen bonds, forming layers parallel to the ac plane. In addition, there are also C-H and - interactions present within the layers. The intermolecular contacts in the crystal have been analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots, which indicate that the most important contributions to the packing are from H H (33.9%) and O H/H O (41.2%) contacts.