Crystal structure of N-[(4-eth-oxy-phen-yl)carbamo-thio-yl]cyclo-hexa-ne-carboxamide

Area of Science:

• Crystallography
• Chemical Physics
• Organic Chemistry

Background:

• Understanding the three-dimensional structure of organic molecules is crucial for predicting their chemical behavior and physical properties.
• Thiourea derivatives are known for their diverse applications, necessitating detailed structural characterization.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C16H22N2O2S.
• To analyze the molecular conformation, including ring orientations and planarity of the central unit.
• To investigate intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided insights into molecular geometry.
• Identification and analysis of hydrogen bonds and other non-covalent interactions were performed.

Main Results:

• The asymmetric unit contains two independent molecules (A and B) of C16H22N2O2S.
• Molecule A exhibits disorder in the cyclohexane ring over two orientations.
• Both molecules feature an intramolecular N-H⋯O hydrogen bond and form inversion dimers via N-H⋯S interactions in the crystal.
• The cyclohexane rings adopt a chair conformation, with distinct dihedral angles relative to the benzene ring in each molecule.

Conclusions:

• The study provides a detailed structural description of C16H22N2O2S at the molecular and crystal level.
• The observed conformations and intermolecular interactions offer insights into the solid-state packing and potential properties of this thiourea derivative.
• The findings contribute to the broader understanding of structure-property relationships in organic crystalline materials.