Crystal structure of cyclo-sulfamuron.

Area of Science:

• Agricultural Chemistry
• Crystallography
• Organic Chemistry

Background:

• Pyrimidinyl-sulfonyl-urea herbicides are vital in modern agriculture.
• Understanding molecular structure is key to herbicide efficacy and design.

Purpose of the Study:

• To elucidate the crystal structure of a novel pyrimidinyl-sulfonyl-urea herbicide.
• To analyze the dihedral angles and hydrogen bonding within the molecule and crystal lattice.

Main Methods:

• Single crystal X-ray diffraction analysis was employed.
• The molecular and crystal structure was determined and analyzed.

Main Results:

• The dihedral angles between the benzene, cyclopropyl, and pyrimidinyl rings were determined (75.32(9)° and 88.79(4)°).
• Intramolecular hydrogen bonds (N-H⋯N, N-H⋯O, C-H⋯O) were identified, forming S(6) rings.
• Intermolecular interactions, including N-H⋯O, C-H⋯O hydrogen bonds, and π-π stacking, form a 3D network in the crystal.

Conclusions:

• The crystal structure provides detailed insights into the spatial arrangement of the herbicide molecule.
• Identified intermolecular interactions are crucial for understanding the compound's solid-state properties and potential formulation behavior.