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2-(4-Bromo-phen-yl)-2-oxoethyl 2-methyl-benzoate
Acta Crystallographica. Section E, Structure Reports Online
|January 6, 2012
Summary
This study details the crystal structure of a bromo- and methyl-substituted benzene compound. Molecular analysis reveals specific dihedral angles and intermolecular interactions, including hydrogen bonds and C-H⋯π interactions, influencing crystal packing.
Area of Science:
- Organic Chemistry
- Crystallography
- Chemical Physics
Background:
- Understanding molecular structure and intermolecular forces is crucial in chemical research.
- Crystal packing influences material properties and reactivity.
- Benzene derivatives are fundamental building blocks in organic synthesis.
Purpose of the Study:
- To elucidate the crystal structure of a novel bromo- and methyl-substituted benzene compound.
- To analyze the dihedral angle between substituted benzene rings.
- To investigate intermolecular interactions governing crystal packing.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, bond angles, and dihedral angles.
- Identification and analysis of intermolecular interactions, including hydrogen bonds and C-H⋯π interactions.
Main Results:
- The dihedral angle between the bromo- and methyl-substituted benzene rings was determined to be 66.66(8)°.
- Intermolecular C-H⋯O hydrogen bonds were observed, linking molecules into a 2D network parallel to the ac plane.
- Crystal packing is further stabilized by C-H⋯π interactions.
Conclusions:
- The study provides a detailed structural characterization of the title compound.
- The identified intermolecular interactions dictate the observed two-dimensional crystal network.
- This structural information contributes to the understanding of structure-property relationships in substituted aromatic compounds.
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