Crystal structure of oxam-yl

Area of Science:

• Crystallography and Molecular Structure
• Agrochemical Science
• Organic Chemistry

Background:

• Oxime carbamates are a significant class of pesticides with acaricidal, insecticidal, and nematicidal properties.
• Understanding the precise molecular structure and intermolecular interactions is vital for optimizing the efficacy and safety of such compounds.

Purpose of the Study:

• To elucidate the crystal structure of a novel oxime carbamate compound.
• To analyze the molecular conformation and intermolecular interactions, including hydrogen bonding patterns.
• To provide a detailed structural basis for the compound's activity as an acaricide, insecticide, and nematicide.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• The crystal structure was refined, including analysis of molecular arrangements and hydrogen bonding.
• The compound's chemical formula is C7H13N3O3S, with the systematic name (Z)-methyl 2-di-methyl-amino-N-(methyl-carbamo-yloxy)-2-oxoethanimido-thio-ate.

Main Results:

• The asymmetric unit contains two independent molecules (A and B) with distinct dihedral angles between key functional groups.
• Intermolecular hydrogen bonds (N/C-H⋯O and C-H⋯O) link molecules into chains along the a-axis.
• These chains form a three-dimensional network with alternating rows of molecules A and B in the bc plane.

Conclusions:

• The detailed crystal structure reveals specific molecular packing and hydrogen bonding networks.
• This structural information is fundamental for understanding the compound's pesticidal mechanisms and for future agrochemical development.
• The refinement as an inversion twin provides precise crystallographic data for this oxime carbamate.