Crystal structure of ethyl (6-hydroxy-1-benzofuran-3-yl)acetate sesquihydrate

Abstract

In the title hydrate, C12H12O4·1.5H2O, one of the water molecules in the asymmetric unit is located on a twofold rotation axis. The molecule of the benzofuran derivative is essentially planar (r.m.s. deviation for the non-H atoms = 0.021 Å), with the ester group adopting a fully extended conformation. In the crystal, O—H...O hydrogen bonds between the water molecules and the hydroxy groups generate a centrosymmetric R66(12) ring motif. These R66(12) rings are fused, forming a one-dimensional motif extending along the c-axis direction.

Keywords

• crystal structure
• hydrates
• O—H...O hydrogen bonds
• C—H...π interactions
• benzofuran