Crystal structure of seladelpar, C 21 H 23 F 3 O 5 S, from synchrotron powder diffraction data and density functional theory

The crystal structure of seladelpar, C 21 H 23 F 3 O 5 S [systematic name 2-(4-{(2 R )-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 P 2 1 2 1 2 1 and the molecule 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 carboxylic 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.