2-[(E)-2-Hy-droxy-3-methoxy-benzyl-idene]-N-methyl-hydrazinecarbothio-amide

Area of Science:

• Crystallography
• Molecular structure determination
• Supramolecular chemistry

Background:

• Understanding the intermolecular interactions and crystal packing is crucial for predicting material properties.
• Hydrogen bonding plays a significant role in directing the self-assembly of molecules in the solid state.
• Crystallographic studies provide precise atomic-level details of molecular arrangements.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C11H15N3O2S.
• To identify and characterize the hydrogen bonding network within the crystal lattice.
• To investigate the presence of any disorder in the molecular arrangement.

Main Methods:

• Single-crystal X-ray diffraction was employed to collect diffraction data.
• The crystal structure was solved and refined using standard crystallographic software.
• Analysis of intermolecular interactions, including hydrogen bonds, was performed.

Main Results:

• The crystal structure of C11H15N3O2S was determined.
• Molecules form inversion dimers linked by N-H⋯O and O-H⋯S hydrogen bonds.
• These dimers assemble into double-stranded chains propagating along the b-axis via N-H⋯S hydrogen bonds.
• Disorder was observed in two carbon atoms of the end chain with an occupancy ratio of 0.574(9):0.426(9).

Conclusions:

• The study successfully characterized the crystal structure and supramolecular assembly of C11H15N3O2S.
• The hydrogen bonding network dictates the formation of inversion dimers and double-stranded chains.
• The observed disorder provides insights into the conformational flexibility or packing dynamics of the molecule in the solid state.