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2,6-Dichloro-phen-yl 4-chloro-benzoate
M M M Abdoh1, V Srinivasa Murthy, B C Manjunath
1Department of Physics, Faculty of Science, An Najah National University, Nabtus West Bank, Palestine.
Acta Crystallographica. Section E, Structure Reports Online
|March 12, 2013
Summary
This study details the crystal structure of C13H7Cl3O2, revealing significant dihedral angles between its benzene rings and the carboxylate group. Aromatic π-π stacking interactions were also observed in the crystal lattice.
Area of Science:
- Crystallography and Molecular Structure
- Organic Chemistry
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- The presence of multiple aromatic rings and functional groups in C13H7Cl3O2 suggests potential for interesting structural features and intermolecular interactions.
Purpose of the Study:
- To elucidate the precise crystal structure of the title compound, C13H7Cl3O2.
- To quantify the dihedral angles between the constituent benzene rings and the carboxylate group.
- To investigate the presence and nature of intermolecular interactions, such as π-π stacking, within the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
- Geometric parameters, including dihedral angles, were precisely calculated from the diffraction data.
- Intermolecular interactions were identified and characterized based on atomic coordinates and distances.
Main Results:
- The dihedral angle between the two benzene rings in C13H7Cl3O2 was determined to be 82.1(2)°.
- The dihedral angle between the carboxylate (CO2) group and its directly bonded benzene ring was found to be 14.50(19)°.
- Evidence of aromatic π-π stacking interactions was observed, with a minimum ring centroid separation of 3.604(2) Å.
Conclusions:
- The crystal structure of C13H7Cl3O2 is characterized by a near-orthogonal arrangement of its benzene rings.
- The carboxylate group exhibits a relatively planar orientation with respect to its attached ring.
- The observed π-π stacking suggests significant intermolecular forces contributing to the overall crystal packing.
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