Crystal structure and Hirshfeld surface analysis of saflufenacil
The crystal structure of saflufenacil or 2-chloro-4-fluoro-N-(N-isopropyl-N-methylsulfamoyl)-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-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 molecule of Saflufenacil. The trifluoromethyl-substituted dihydropyrimidine 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 molecules into infinite chains extending along the b-axis direction, which are further assembled into two-dimensional layers via weak C—H⋯O interactions. 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 interaction network with a high total energy, consistent with the close-packing arrangement in the crystal.
危险品化学品经营许可证（带存储）