(E)-2-(2-Fluoro-benzyl-idene)butanoic acid

Area of Science:

• Crystallography
• Molecular structure analysis
• Supramolecular chemistry

Background:

• Understanding the intermolecular forces that dictate crystal packing is crucial in materials science and drug design.
• Hydrogen bonding plays a significant role in the self-assembly of molecules and the formation of extended networks.
• Detailed structural analysis provides insights into molecular interactions and potential applications.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(11)H(11)FO(2).
• To identify and characterize intra-molecular and inter-molecular hydrogen bonding interactions.
• To investigate the role of weak interactions, such as C-H⋯O and C-H⋯F contacts, in crystal lattice formation.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional crystal structure.
• Analysis of bond lengths, bond angles, and intermolecular distances was performed.
• Hydrogen bonding networks and other non-covalent interactions were identified and analyzed using crystallographic software.

Main Results:

• The crystal structure of C(11)H(11)FO(2) was successfully determined.
• An intra-molecular hydrogen bond was observed between a methine CH group and a carboxyl oxygen atom.
• Molecules form dimers via hydrogen bonding between carboxyl groups, and these dimers are further linked by C-H⋯O and C-H⋯F contacts.

Conclusions:

• The crystal packing of C(11)H(11)FO(2) is governed by a combination of strong carboxyl-carboxyl hydrogen bonding and weaker C-H⋯O and C-H⋯F interactions.
• The identified hydrogen bonding patterns provide a fundamental understanding of the solid-state behavior of this compound.
• These findings contribute to the broader knowledge of crystal engineering and the design of functional organic materials.