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3,5-Dibromo-2,2,6,6,7,7-hexa-methyl-octane-4-one
Ted S Sorensen1, Jianjun Hou, Masood Parvez
1Department of Chemistry, The University of Calgary, 2500 University Drive NW, Calgary, Alberta, Canada T2N 1N4.
Acta Crystallographica. Section E, Structure Reports Online
|March 12, 2013
Summary
This study details the molecular structure of C14H26Br2O, revealing a planar carbonyl group and syn-positioned bromine atoms. The crystal structure lacks significant intermolecular interactions.
Area of Science:
- Organic Chemistry
- Crystallography
- Molecular Structure Analysis
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their reactivity and properties.
- Brominated organic compounds are important intermediates in various chemical syntheses.
Purpose of the Study:
- To elucidate the precise molecular geometry and crystal packing of the title compound, C14H26Br2O.
- To analyze the conformation of the central carbonyl group and the relative orientation of the bromine substituents.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, bond angles, and torsion angles provided detailed geometric information.
Main Results:
- The central carbonyl group (C3O) exhibits a near-planar geometry with a root-mean-square deviation of 0.0021 Å.
- The two bromine atoms are situated on the same side of the molecule, adopting an approximate syn conformation.
- A Br-C⋯C-Br torsion angle of -43.52°(13) was measured.
- The crystal lattice is characterized by a lack of specific intermolecular interactions.
Conclusions:
- The study provides a detailed structural characterization of C14H26Br2O.
- The observed molecular conformation and crystal packing offer insights into the solid-state behavior of this dibrominated organic molecule.
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