N'-[(E)-3-Bromo-benzyl-idene]pyrazine-2-carbohydrazide.

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Understanding the solid-state structure of organic compounds is crucial for predicting their physical and chemical properties.
• Intermolecular interactions, such as hydrogen bonding and π-π stacking, dictate crystal packing and influence material characteristics.

Purpose of the Study:

• To elucidate the detailed crystal structure of the title compound, C12H9BrN4O.
• To investigate the nature and significance of intra- and intermolecular interactions within the crystal lattice.
• To characterize the dihedral angles between aromatic rings and the observed supramolecular assembly.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the three-dimensional molecular and crystal structure.
• Analysis of hydrogen bonding networks (N-H⋯N and C-H⋯O) and π-π stacking interactions was performed.

Main Results:

• The dihedral angle between the aromatic rings in C12H9BrN4O was determined to be 12.16(12)°.
• An intramolecular N-H⋯N hydrogen bond was identified, forming an S(5) ring.
• Intermolecular C-H⋯O hydrogen bonds link molecules into C(6) chains along the [010] direction, with weak aromatic π-π stacking also observed.

Conclusions:

• The crystal structure of C12H9BrN4O is characterized by specific aromatic ring orientations and a defined hydrogen bonding network.
• The identified supramolecular architecture, including chain formation and π-π interactions, provides insights into the solid-state behavior of this compound.
• These structural findings contribute to the broader understanding of structure-property relationships in organic crystalline materials.