1-Bromo-2,4,6-tricyclo-hexyl-benzene
Joel T Mague1, Lisa Linhardt, Iliana Medina
1Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.
Acta Crystallographica. Section E, Structure Reports Online
|January 5, 2011
Summary
This study analyzes the crystal structure of a C24H25Br compound, revealing efficient molecular packing and significant intra-molecular contacts. The findings highlight specific cyclohexyl ring conformations within the crowded molecular structure.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure Analysis
Background:
- Understanding molecular packing is crucial for predicting material properties.
- Intra-molecular interactions influence molecular conformation and stability.
Purpose of the Study:
- To elucidate the crystal structure of the title compound C24H25Br.
- To analyze intermolecular and intramolecular contacts and their impact on molecular packing.
- To determine the conformational preferences of cyclohexyl rings within the molecule.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the crystal structure.
- Analysis of intermolecular H⋯H contacts and intramolecular Br⋯H and C⋯H contacts.
- Conformational analysis of cyclohexyl and benzene rings.
Main Results:
- The C24H25Br compound exhibits efficient crystal packing with no solvent-accessible voids.
- Significant intramolecular contacts (Br⋯H and C⋯H) were observed, shorter than van der Waals radii sums.
- Cyclohexyl rings adopt chair conformations, with specific orientations relative to the benzene ring, particularly those ortho to bromine.
Conclusions:
- The crystal structure of C24H25Br is characterized by dense packing driven by favorable intermolecular and intramolecular interactions.
- The observed intramolecular contacts indicate a sterically hindered molecular environment.
- The conformational analysis provides insights into the three-dimensional arrangement of the molecule in the solid state.
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