N-(Diethyl-carbamothio-yl)-4-nitro-benzamide.

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Understanding the precise three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Nitrobenzene derivatives are important scaffolds in medicinal chemistry and materials science.

Purpose of the Study:

• To elucidate the detailed molecular structure and crystal packing of a specific nitrobenzene derivative (C(12)H(15)N(3)O(3)S).
• To analyze the conformational preferences of functional groups and identify intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the atomic coordinates and bond parameters.
• Analysis of torsion angles and intermolecular distances was performed to characterize molecular geometry and interactions.

Main Results:

• The 4-nitro and carbonyl groups were found to be nearly coplanar with the benzene ring.
• The diethyl-carbamothioyl group exhibited significant twisting relative to the benzene ring.
• Intermolecular N-H⋯O hydrogen bonds formed infinite polymeric chains along the c-axis, alongside weaker C-H⋯O and C-H⋯S interactions.

Conclusions:

• The study provides a precise structural description of the title compound, highlighting the spatial arrangement of its substituents.
• The identified hydrogen bonding network significantly influences the solid-state architecture, leading to chain formation.