(E)-2-Hydr-oxy-3-methoxy-benzaldehyde thio-semicarbazone.

Area of Science:

• Crystallography
• Molecular Chemistry
• Supramolecular Chemistry

Background:

• Understanding molecular interactions is crucial for predicting material properties.
• Hydrogen bonds and pi-pi interactions are key non-covalent forces in crystal engineering.
• The specific compound C(9)H(11)N(3)O(2)S was synthesized and characterized.

Purpose of the Study:

• To elucidate the crystal structure of C(9)H(11)N(3)O(2)S.
• To identify and analyze the intra- and inter-molecular interactions governing the crystal packing.
• To understand how these interactions influence the molecule's overall conformation.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional crystal structure.
• Analysis of hydrogen bond networks (O-H⋯O, N-H⋯N, N-H⋯O, N-H⋯S, O-H⋯S) was performed.
• Pi-pi interaction distances and geometries were calculated and analyzed.

Main Results:

• Intra-molecular hydrogen bonds (O-H⋯O, N-H⋯N) stabilize a planar molecular skeleton.
• Inter-molecular N-H⋯O hydrogen bonds form zigzag chains along the b-axis.
• Molecules are further associated through pi-pi interactions with a centroid-centroid distance of 4.495(5) Å.
• Weak inter-molecular N-H⋯S and O-H⋯S hydrogen bonds are also present.

Conclusions:

• The crystal structure of C(9)H(11)N(3)O(2)S is characterized by a combination of intra- and inter-molecular hydrogen bonds and pi-pi interactions.
• These interactions dictate the molecule's planarity and the formation of extended zigzag chains.
• The findings provide insights into the supramolecular assembly of this compound, relevant for crystal engineering and materials science.