(E)-N'-(2,4,5-Trimethoxy-benzyl-idene)isonicotinohydrazide dihydrate.

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Schiff bases are versatile organic compounds with diverse applications.
• Understanding the solid-state structure of Schiff bases is crucial for predicting their properties and designing new materials.
• Hydrogen bonding plays a significant role in the self-assembly and stability of crystalline structures.

Purpose of the Study:

• To determine the crystal structure of the Schiff base compound C(16)H(17)N(3)O(4)·2H(2)O.
• To analyze the molecular geometry, including the configuration around the C=N bond and the planarity of the aromatic rings.
• To investigate the intermolecular interactions, particularly hydrogen bonding, that stabilize the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to elucidate the crystal structure.
• The asymmetric unit was analyzed to determine the arrangement of the Schiff base molecule and water molecules.
• Intermolecular interactions, including hydrogen bonds, were identified and characterized.

Main Results:

• The asymmetric unit contains one Schiff base molecule and two water molecules.
• The Schiff base molecule adopts an E configuration around the C=N double bond and exhibits near-planarity between the benzene and pyridine rings (dihedral angle 5.48°).
• Three methoxy groups are coplanar with the benzene ring, as indicated by torsion angles.
• Water molecules act as linkers, forming a three-dimensional network through various intermolecular hydrogen bonds (N-H⋯O, O-H⋯O, O-H⋯N, C-H⋯O).

Conclusions:

• The crystal structure of C(16)H(17)N(3)O(4)·2H(2)O has been successfully determined.
• The compound exhibits specific geometric features, including E configuration and near-planar aromatic systems.
• The extensive hydrogen bonding network involving water molecules dictates the supramolecular architecture, leading to a stable three-dimensional structure.