2-Hydroxy-imino-1-phenyl-ethanone thio-semicarbazone monohydrate

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Organic Chemistry

Background:

• Thio-semicarbazone derivatives are known for diverse biological activities.
• Understanding their crystal packing is crucial for structure-activity relationship studies.

Purpose of the Study:

• To elucidate the crystal structure of a specific thio-semicarbazone derivative (C(9)H(10)N(4)OS·H(2)O).
• To analyze the hydrogen bonding patterns and their role in forming supramolecular architectures.

Main Methods:

• Single-crystal X-ray diffraction analysis was performed.
• Analysis of intra- and inter-molecular interactions, including hydrogen bonds.

Main Results:

• The structure features intra-molecular N-H⋯N hydrogen bonds forming coplanar rings with the phenyl group.
• The oxime group exhibits E configuration and participates in inter-molecular O-H⋯O hydrogen bonding.
• Intra- and inter-molecular hydrogen bonds (O-H⋯S, N-H⋯N, O-H⋯O, N-H⋯S) generate specific ring motifs (R(2)(8) and R(4)(11)).
• These motifs assemble into a three-dimensional supramolecular network.

Conclusions:

• The hydrogen bonding network dictates the supramolecular assembly of the thio-semicarbazone derivative.
• The detailed structural analysis provides insights into the solid-state behavior of this class of compounds.