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Updated: May 11, 2026
06:54
Elucidating the Metabolism of 2,4-Dibromophenol in Plants
Published on: February 10, 2023
2,4-Dichloro-benzyl 2-meth-oxy-benzoate
Arun M Isloor1, B Garudachari, Thomas Gerber
1National Institute of Technology-Karnataka, Department of Chemistry, Surathkal, Mangalore 575 025, India.
Summary
This study details the crystal structure of a dichlorinated benzoic acid derivative. Molecular analysis reveals specific C-H⋯O interactions and packing arrangements in the solid state, contributing to crystal engineering insights.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding intermolecular forces is crucial for predicting and controlling crystal structures.
- Benzoic acid derivatives are common motifs in medicinal chemistry and materials science.
- Detailed crystallographic analysis provides fundamental insights into molecular interactions.
Purpose of the Study:
- To elucidate the crystal structure of the title compound C15H12Cl2O3.
- To investigate the nature and role of intermolecular interactions, specifically C-H⋯O contacts.
- To characterize the packing arrangement and supramolecular assembly in the solid state.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Geometric parameters, including bond lengths, bond angles, and dihedral angles, were analyzed.
- Intermolecular interactions were identified and quantified using crystallographic analysis.
Main Results:
- The crystal structure of C15H12Cl2O3 was determined, revealing a dihedral angle of 10.78(4)° between aromatic rings.
- A short intramolecular C-H⋯O contact was observed within the molecule.
- Intermolecular C-H⋯O contacts link molecules into C(7)C(8) chains along the b-axis, with a shortest inter-centroid distance of 3.7416(8) Å between aromatic systems.
Conclusions:
- The crystal structure is stabilized by a combination of intramolecular and intermolecular C-H⋯O interactions.
- The observed chain-like supramolecular architecture influences the bulk properties of the material.
- This study contributes to the understanding of halogenated benzoic acid derivatives and their solid-state behavior.
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