Crystal structure of seladelpar, C21H23F3O5S, from synchrotron powder diffraction data and density functional theory.

The crystal structure of seladelpar, C21H23F3O5S [systematic name 2-(4-{(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propylsulfanyl}-2-methylphenoxy)acetic acid], has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Seladelpar crystallizes in space group P212121 and the mol-ecule adopts a U-shaped conformation. The crystal structure is characterized by layers lying parallel to the ab plane. One classical O-H⋯O hydrogen bond links the carb-oxy-lic acid group and an ether O into chains propagating along the b-axis direction and the chains are consolidated by a weak C-H⋯S hydrogen bond.