(E)-O-Isopropyl N-(4-nitro-phen-yl)thio-carbamate

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding molecular configurations and intermolecular interactions is crucial in crystal engineering.
• The thione-aryl C-N bond is a key structural motif in various organic compounds.

Purpose of the Study:

• To determine the specific configuration of the thione-aryl C-N single bond in the title molecule (C(10)H(12)N(2)O(3)S).
• To elucidate the self-assembly mechanisms and crystal packing of the molecule.

Main Methods:

• Single-crystal X-ray diffraction was employed to analyze the molecular structure and crystal packing.
• Analysis of intermolecular interactions, including hydrogen bonding and C-H⋯O interactions.

Main Results:

• The E configuration of the thione-aryl C-N single bond was confirmed.
• Molecules form centrosymmetric dimers mediated by an eight-membered thio-amide {⋯H-N-C=S}(2) synthon.
• Crystal structure consolidation is achieved through C-H⋯O interactions.

Conclusions:

• The study provides detailed structural insights into the title molecule.
• The identified synthons and interactions are key to understanding crystal formation and molecular recognition.