2-(4-Fluoro-phen-yl)-2H-chromen-4(3H)-one

Area of Science:

• Solid-state chemistry and crystallography
• Organic crystal engineering

Background:

• Understanding intermolecular interactions is crucial for designing materials with specific properties.
• Crystal structure analysis reveals how molecules arrange in the solid state, influencing bulk characteristics.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(15)H(11)FO(2).
• To investigate the intermolecular interactions and packing motifs governing the solid-state arrangement.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional molecular structure.
• Analysis of hydrogen bonds (C-H⋯O) and other non-covalent interactions (C-H⋯π) was performed.
• Geometric parameters, including dihedral angles between aromatic rings, were measured.

Main Results:

• Molecules form inversion dimers stabilized by C-H⋯O hydrogen bonds.
• These dimers are arranged in parallel columns along the b axis, linked by C-H⋯π contacts.
• A distinct herringbone packing pattern emerges due to the relative orientation of fluoro-phenyl and benzene rings in adjacent columns.

Conclusions:

• The crystal structure is characterized by a combination of hydrogen bonding and π-π stacking interactions.
• The observed packing motif, featuring parallel and near-perpendicular ring orientations, dictates the overall supramolecular architecture.
• This detailed structural understanding provides insights into structure-property relationships for related fluorinated organic compounds.