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Protocol for the Synthesis of Ortho-trifluoromethoxylated Aniline Derivatives
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2-(4-Bromo-phen-yl)-2-oxoethyl 4-hy-droxy-benzoate
Acta Crystallographica. Section E, Structure Reports Online
|January 6, 2012
Summary
This study details the crystal structure of C(15)H(11)BrO(4), revealing molecular interactions. Hydrogen bonds and π-π stacking significantly influence the compound's crystal packing and layered arrangement.
Area of Science:
- Crystallography
- Chemical Physics
- Materials Science
Background:
- Understanding molecular interactions is crucial for predicting material properties.
- Crystal structure analysis provides fundamental insights into chemical bonding and intermolecular forces.
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of the title compound, C(15)H(11)BrO(4).
- To analyze the role of hydrogen bonding and π-π stacking in the compound's crystal packing.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of hydrogen bonds (O-H⋯O, C-H⋯Br, C-H⋯O) and π-π stacking interactions was performed.
Main Results:
- The dihedral angle between aromatic rings in C(15)H(11)BrO(4) was determined to be 66.77(8)°.
- Molecules are linked by various hydrogen bonds, forming layers parallel to the (101) plane.
- Crystal packing is further stabilized by C-H⋯π interactions and π-π stacking (centroid-centroid distance = 3.5476(7) Å).
Conclusions:
- The crystal structure of C(15)H(11)BrO(4) is characterized by a specific dihedral angle between aromatic rings.
- Hydrogen bonding and π-π interactions are key factors governing the layered crystal architecture.
- These findings contribute to the understanding of structure-property relationships in organic crystalline materials.
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