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4-Bromo-2-[(E)-(4-chloro-phen-yl)imino-meth-yl]phenol
Acta Crystallographica. Section E, Structure Reports Online
|April 28, 2011
Summary
This study details the crystal structure of a novel bromochloro-nitrobenzene derivative. Key findings include specific dihedral angles, intramolecular hydrogen bonding, and intermolecular halogen and C-H interactions influencing crystal packing.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties.
- Halogen bonding and hydrogen bonding play significant roles in molecular self-assembly and crystal engineering.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(13)H(9)BrClNO.
- To analyze the intermolecular interactions and their contribution to the crystal packing.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, bond angles, dihedral angles, and intermolecular contacts was performed.
Main Results:
- The dihedral angle between the substituted benzene rings was determined to be 43.90(11)°.
- Intramolecular O-H⋯N hydrogen bonds were observed, forming S(6) ring motifs.
- Short intermolecular Br⋯Br [3.554(2) Å] and Cl⋯Cl [3.412(2) Å] contacts were identified.
- Crystal packing is further stabilized by intermolecular C-H⋯O and C-H⋯π interactions.
Conclusions:
- The crystal structure of C(13)H(9)BrClNO is characterized by a specific dihedral angle and significant intramolecular hydrogen bonding.
- Intermolecular interactions, including halogen-halogen contacts and C-H interactions, are key factors in stabilizing the crystal lattice.
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