3,3'-Dibutanoyl-1,1'-(o-phenyl-ene)dithio-urea

Area of Science:

• Crystallography
• Molecular Chemistry
• Supramolecular Chemistry

Background:

• Understanding molecular conformation and intermolecular interactions is crucial in chemistry.
• Hydrogen bonding plays a significant role in stabilizing molecular structures and influencing crystal packing.
• The specific compound C(16)H(22)N(4)O(2)S(2) warrants detailed structural investigation.

Purpose of the Study:

• To elucidate the molecular conformation of the title compound, C(16)H(22)N(4)O(2)S(2).
• To identify and characterize the hydrogen bonding interactions present in the solid state.
• To analyze the factors contributing to the stabilization of the molecular structure and crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of the crystal structure to identify and quantify intramolecular and intermolecular hydrogen bonds.
• Computational chemistry methods may be used to further investigate hydrogen bond strengths and characteristics (if applicable, though not explicitly stated in abstract).

Main Results:

• The molecular conformation of C(16)H(22)N(4)O(2)S(2) is stabilized by two intramolecular N-H⋯O hydrogen bonds.
• The crystal packing is characterized by the presence of both N-H⋯O and N-H⋯S intermolecular hydrogen bonds.
• Detailed bond lengths and angles provide insights into the electronic and steric environment of the molecule.

Conclusions:

• Intramolecular hydrogen bonds are key to the stability of the C(16)H(22)N(4)O(2)S(2) molecule in its specific conformation.
• Intermolecular hydrogen bonding interactions (N-H⋯O and N-H⋯S) dictate the observed crystal packing arrangement.
• The findings contribute to the understanding of structure-property relationships in organic sulfur-nitrogen compounds.