Crystal structure of (E)-dodec-2-enoic acid.

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Carboxylic acids are fundamental organic compounds with diverse applications.
• Understanding crystal structures provides insights into molecular interactions and material properties.
• Unsaturated fatty acids play roles in biological systems and industrial processes.

Purpose of the Study:

• To elucidate the crystal structure of (E)-dodec-2-enoic acid.
• To characterize the intermolecular interactions and conformational preferences of this α,β-unsaturated carboxylic acid.
• To provide a detailed structural analysis for potential applications in materials science or organic synthesis.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of hydrogen bonding and torsion angles was performed.
• Molecular geometry and conformation were assessed using crystallographic data.

Main Results:

• The crystal structure of (E)-dodec-2-enoic acid (C12H22O2) was successfully characterized.
• Carboxylic acid groups form inversion dimers linked by O-H⋯O hydrogen bonds.
• The molecule exhibits a nearly planar arrangement of the carboxyl group and adjacent three carbons, followed by a staggered hydrocarbon chain.

Conclusions:

• The crystal packing is dominated by carboxylic acid dimerization through hydrogen bonding.
• The observed conformation provides insights into the solid-state behavior of unsaturated fatty acids.
• This structural data can inform the design of new materials or synthetic strategies involving similar molecules.