The herbicide triflusulfuron-meth-yl

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Interactions

Background:

• Understanding molecular structure and interactions is crucial in organic chemistry.
• Triazine derivatives exhibit diverse biological and chemical properties.
• Crystal engineering relies on identifying stabilizing intermolecular forces.

Purpose of the Study:

• To elucidate the crystal structure of methyl 2-({[4-dimethyl-amino-6-(2,2,2-trifluoro-ethoxy)-1,3,5-triazin-2-yl]carbamoyl}sulfamoyl)-3-methyl-benzoate.
• To identify and analyze intramolecular and intermolecular interactions governing molecular conformation and crystal packing.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, angles, and deviations from planarity.
• Identification of hydrogen bonding and other non-covalent interactions.

Main Results:

• The molecule features a nearly planar dimethyl-amino-triazinyl-urea core with an intramolecular N-H⋯N hydrogen bond.
• An intramolecular dipole-dipole interaction between sulfamide and carboxylate groups dictates the methyl-benzoate group's orientation.
• Crystal structure is stabilized by intermolecular N-H⋯N hydrogen bonds, C-H⋯X interactions, and arene π-π stacking.

Conclusions:

• The specific arrangement of functional groups leads to a defined molecular conformation.
• Intermolecular forces play a significant role in the formation of a stable crystal lattice.
• This structural characterization provides insights into the structure-property relationships of this class of compounds.