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4-Chloro-phenyl 4-methyl-benzoate.

B Thimme Gowda, Sabine Foro, K S Babitha

Acta Crystallographica. Section E, Structure Reports Online

|January 5, 2011

Summary

The crystal structure of 4-chloro-phenyl 4-methyl-benzoate (4CP4MBA) was determined. Molecules form chains via C-H-O hydrogen bonds, similar to related aryl benzoates.

Area of Science:

Crystallography
Organic Chemistry
Materials Science

Background:

Aryl benzoates are a class of organic compounds with diverse applications.
Understanding their crystal structures provides insights into their physical and chemical properties.
Previous studies have characterized related aryl benzoate structures.

Purpose of the Study:

To determine and analyze the crystal structure of 4-chloro-phenyl 4-methyl-benzoate (4CP4MBA).
To compare the structural parameters of 4CP4MBA with those of similar aryl benzoates.
To investigate the intermolecular interactions within the crystal lattice of 4CP4MBA.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the crystal structure of 4CP4MBA.
The obtained structural data were analyzed and compared with existing crystallographic data for related compounds.

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Intermolecular interactions, specifically C-H-O hydrogen bonds, were identified and characterized.

Main Results:

The crystal structure of 4CP4MBA was successfully elucidated.
The dihedral angle between the benzene rings in 4CP4MBA was found to be 63.89(8)°, which is comparable to related structures.
4CP4MBA molecules are arranged in infinite chains along the a-axis through C-H-O hydrogen bonds.

Conclusions:

The crystal structure of 4CP4MBA exhibits similarities to other aryl benzoates, particularly in bond parameters.
The observed C-H-O hydrogen bonding plays a crucial role in the self-assembly of 4CP4MBA molecules into chains.
This study contributes to the understanding of structure-property relationships in aryl benzoates.