Redetermination of 3-methyl-benzoic acid

Area of Science:

• Crystallography
• Solid-state chemistry
• Molecular structure analysis

Background:

• Accurate crystal structure determination is crucial for understanding material properties.
• Previous studies on C(8)H(8)O(2) lacked detailed atomic arrangement information.
• Redetermination provides enhanced precision for molecular and crystal structure analysis.

Purpose of the Study:

• To precisely redetermine the crystal structure of C(8)H(8)O(2).
• To elucidate the hydrogen bonding and intermolecular interactions within the crystal lattice.
• To provide a more accurate atomic arrangement compared to prior investigations.

Main Methods:

• Single-crystal X-ray diffraction.
• Crystallographic data collection and refinement.
• Analysis of hydrogen bonding and intermolecular interactions.

Main Results:

• The asymmetric unit contains two independent molecules forming dimers via O⋯H-O hydrogen bonds.
• Benzene rings exhibit a dihedral angle of 7.30° and methyl groups show rotational disorder.
• Dimers form R(2)(2)(10) and R(4)(4)(18) rings and infinite zigzag chains through C-H⋯O interactions.

Conclusions:

• The redetermined crystal structure of C(8)H(8)O(2) offers significantly higher precision.
• Detailed analysis of hydrogen bonding and weak interactions provides insights into crystal packing.
• This work refines the understanding of C(8)H(8)O(2) molecular and crystal structure.