2,6-Di-fluoro-N-(prop-2-yn-yl)benzamide

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the crystal packing and intermolecular interactions of organic molecules is crucial for predicting and controlling material properties.
• Difluoro-benzamide derivatives represent a class of compounds with potential applications in various fields, necessitating detailed structural characterization.

Purpose of the Study:

• To elucidate the three-dimensional crystal structure of a specific difluoro-benzamide derivative (C10H7F2NO).
• To analyze the molecular conformation, including the orientation of the prop-2-ynyl group relative to the benzene ring.
• To identify and characterize the intermolecular interactions, specifically hydrogen bonding, that govern the crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Least-squares refinement was used to obtain precise atomic coordinates and bond parameters.
• Analysis of intermolecular contacts was performed to identify hydrogen bonding networks.

Main Results:

• The crystal structure of C10H7F2NO was successfully determined.
• The angle between the prop-2-ynyl group and the normal to the benzene ring was found to be 59.03(7)°.
• Molecules are arranged in layers parallel to the ac plane, facilitated by N-H⋯O and C-H⋯F hydrogen bonds.

Conclusions:

• The study provides a detailed structural description of the difluoro-benzamide derivative.
• The identified hydrogen bonding network explains the observed layered crystal architecture.
• This structural information is valuable for further research and development involving similar fluorinated organic compounds.