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1-Bromo-2,6-bis[(pyrazol-1-yl)methyl]benzene
Allan J Canty1, R Thomas Honeyman, Brian W Skelton
1School of Chemistry, University of Tasmania, Hobart, Tasmania 7001, Australia.
Summary
This study details the structural analysis of a novel brominated organic compound, C(14)H(13)BrN(4). Its unique molecular geometry features a planar core with pendant pyrazole rings, crucial for understanding its chemical properties.
Area of Science:
- Organic Chemistry
- Crystallography
- Molecular Structure
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is fundamental.
- Brominated organic compounds and pyrazole derivatives exhibit diverse applications in medicinal chemistry and materials science.
Purpose of the Study:
- To elucidate the precise molecular structure and conformation of the title compound, C(14)H(13)BrN(4).
- To investigate the spatial relationship between the planar brominated phenyl core and the pendant pyrazole rings.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the atomic coordinates and bond lengths.
- Analysis of dihedral angles and symmetry elements provided insights into the molecule's conformation.
Main Results:
- The title compound, C(14)H(13)BrN(4), possesses a planar central bromophenyl unit.
- Pendant pyrazole rings exhibit significant dihedral angles (83.8(3)° and 89.3(3)°) relative to the central plane.
- An approximate twofold axis of symmetry was observed, coincident with the carbon-bromine bond.
Conclusions:
- The determined crystal structure reveals a non-planar overall molecular geometry due to the orientation of the pyrazole rings.
- The observed symmetry and dihedral angles are key structural features that may influence the compound's reactivity and physical properties.