N'-[(E)-4-Bromo-benzyl-idene]pyrazine-2-carbohydrazide
Shahid Hameed1, Mushtaq Ahmad, M Nawaz Tahir
1Department of Chemistry, Quaid-i-Azam University, Islamabad, Pakistan.
Acta Crystallographica. Section E, Structure Reports Online
|September 19, 2013
Summary
This study details the crystal structure of a novel organic compound, C12H9BrN4O. Molecular interactions like hydrogen bonding and pi-pi stacking dictate its crystal packing and chain formation.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding molecular interactions is crucial for designing new materials.
- Crystal structure analysis reveals intermolecular forces that govern bulk properties.
Purpose of the Study:
- To elucidate the crystal structure of the title compound C12H9BrN4O.
- To identify and analyze intra- and intermolecular interactions within the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, bond angles, and non-covalent interactions (hydrogen bonding, pi-pi stacking) was performed.
Main Results:
- The crystal structure of C12H9BrN4O was determined, showing a dihedral angle of 10.57° between the pyrazine and bromobenzene groups.
- Intramolecular hydrogen bonding (N-H⋯N) formed an S(5) motif, and short C-H⋯O interactions were observed.
- Molecules form chains along [100] via C-H⋯O interactions and stacks along [010] through π-π interactions between aromatic rings.
Conclusions:
- The crystal packing of C12H9BrN4O is governed by a combination of intra- and intermolecular interactions.
- These interactions lead to the formation of one-dimensional chains and stacked arrangements, influencing the material's properties.
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