Crystal structure and Hirshfeld surface analysis of saflufenacil

The crystal structure of saflufenacil or 2-chloro-4-fluoro-N-(N-isopropyl-N-methyl-sulfamo-yl)-5-[3-methyl-2,6-dioxo-4-(tri-fluoro-meth-yl)-1,2,3,6-tetra-hydro-pyrimidin-1-yl]benzamide, C₁₇H₁₇ClF₄N₄O₅S, has been determined by single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2₁/c. The asymmetric unit contains one mol-ecule of Saflufenacil. The tri-fluoro-methyl-substituted di-hydro-pyrimidine ring is essentially planar, while the dihedral angle between this ring and the central benzene ring is 86.70 (6)°, indicating an almost perpendicular orientation. In the crystal, N-H⋯O hydrogen bonds link adjacent mol-ecules into infinite chains extending along the b-axis direction, which are further assembled into two-dimensional layers via weak C-H⋯O inter-actions. Hirshfeld surface analysis reveals that H⋯O/O⋯H, H⋯H, H⋯F/F⋯H and H⋯C/C⋯H contacts contribute 26.6%, 20.8%, 15.4% and 8.7%, respectively, to the total surface area. Energy framework calculations confirm a two-dimensional inter-action network with a high total energy, consistent with the close-packing arrangement in the crystal.