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Protocol for the Synthesis of Ortho-trifluoromethoxylated Aniline Derivatives
Published on: January 19, 2016
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(E)-2-Bromo-methyl-3-(o-tol-yl)acrylo-nitrile.
J Kanchanadevi1, G Anbalagan2, R Selvakumar3
1Department of Physics, Velammal Institute of Technology, Panchetty, Chennai 601 204, India.
Acta Crystallographica. Section E, Structure Reports Online
|January 16, 2014
Summary
This study characterizes a novel brominated nitrile compound, C11H10BrN, detailing its E-conformation and the spatial arrangement of its vinyl and benzene groups. Crystal analysis reveals weak C-H⋯π interactions influencing molecular packing.
Area of Science:
- Organic Chemistry
- Crystallography
- Molecular Structure
Background:
- Understanding molecular conformation and intermolecular interactions is crucial in organic chemistry.
- Nitrile compounds and their derivatives exhibit diverse chemical properties and applications.
- Crystal structure analysis provides insights into solid-state behavior and molecular packing.
Purpose of the Study:
- To determine the specific stereochemistry and conformation of the title compound, C11H10BrN.
- To investigate the spatial relationship between the vinyl group and the benzene ring within the molecule.
- To identify and describe any significant intermolecular interactions present in the crystalline state.
Main Methods:
- Single-crystal X-ray diffraction was employed to analyze the crystal structure.
- Conformational analysis was performed based on the determined atomic coordinates.
- Intermolecular interactions were identified using geometric criteria.
Main Results:
- The compound C11H10BrN exhibits an E conformation around the C=C bond of the acrylo-nitrile moiety.
- A dihedral angle of 44.53(12)° was measured between the vinyl group and the benzene ring.
- Weak C-H⋯π interactions involving the benzene ring were observed in the crystal lattice.
Conclusions:
- The study provides a detailed structural characterization of C11H10BrN.
- The observed conformation and interactions offer insights into the molecule's behavior in the solid state.
- This structural data can inform further synthetic modifications and application development.
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