N-[(Morpholin-4-yl)carbonothio-yl]-4-nitro-benzamide.

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the three-dimensional arrangement of atoms in organic compounds is key to predicting their physical and chemical properties.
• Crystal structure analysis provides fundamental insights into molecular packing and intermolecular forces.

Purpose of the Study:

• To elucidate the crystal structure of the compound C(12)H(13)N(3)O(4)S.
• To identify and characterize the intermolecular interactions governing the compound's solid-state architecture.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and non-covalent interactions (hydrogen bonds, π-π stacking, C-H⋯π, C-H⋯O, C-H⋯S) was performed.

Main Results:

• The nitro group exhibits a slight twist relative to the benzene ring (6.58°).
• The morpholine ring adopts a chair conformation.
• Intermolecular N-H⋯O hydrogen bonds form chains, further stabilized by π-π contacts (3.8301 Å) and C-H⋯π, C-H⋯O, and C-H⋯S interactions into a 3D network.

Conclusions:

• The crystal structure reveals a stable three-dimensional network driven by multiple intermolecular forces.
• The observed molecular arrangement and interactions provide a basis for understanding the compound's potential applications in materials science.