(E)-N'-(1,3-Benzodioxol-5-ylmethyl-ene)nicotinohydrazide monohydrate

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding the three-dimensional arrangement of atoms in crystalline solids is crucial for predicting material properties.
• Hydrogen bonding plays a significant role in molecular self-assembly and the stability of crystal structures.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(14)H(11)N(3)O(3)·H(2)O.
• To analyze the spatial relationship between the 1,3-benzodioxole and pyridine ring systems.
• To identify and characterize the intermolecular interactions, particularly hydrogen bonding, present in the crystal.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided insights into the molecular geometry.
• Intermolecular interactions were investigated through the identification of hydrogen bonds (N-H⋯O, O-H⋯O, O-H⋯N) and weak C-H⋯O interactions.

Main Results:

• The crystal structure of C(14)H(11)N(3)O(3)·H(2)O was successfully determined.
• The 1,3-benzodioxole ring system was found to be planar, with a maximum deviation of 0.135 Å.
• A dihedral angle of 13.93° was observed between the 1,3-benzodioxole and pyridine rings.
• Extensive intermolecular hydrogen bonding, including N-H⋯O, O-H⋯O, and O-H⋯N interactions, along with weak C-H⋯O interactions, were identified.

Conclusions:

• The crystal packing is stabilized by a network of intermolecular hydrogen bonds.
• The relative orientation of the aromatic ring systems influences the overall crystal architecture.
• The findings contribute to the understanding of structure-property relationships in organic crystalline materials.