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Updated: Jun 1, 2026
09:45
Modification and Functionalization of the Guanidine Group by Tailor-made Precursors
Published on: April 27, 2017
3-Benzoyl-1,1-dibenzyl-thio-urea
Summary
This study details the crystal structure of a thio-urea compound, revealing two independent molecules with similar central structures but different ring orientations. Hydrogen bonding forms molecular chains, with the crystal exhibiting complex twinning characteristics.
Area of Science:
- Crystallography
- Chemical Physics
- Materials Science
Background:
- Thio-urea derivatives are important in various chemical applications.
- Understanding molecular arrangements in crystals is crucial for predicting material properties.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(22)H(20)N(2)OS.
- To analyze the molecular conformation and intermolecular interactions within the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the crystal structure.
- Analysis of torsion angles and hydrogen bonding interactions was performed.
Main Results:
- The asymmetric unit contains two independent thio-urea molecules with superimposable central cores but varied benzyl ring orientations.
- N-H⋯S hydrogen bonds form supramolecular chains along the a-axis, further stabilized by C-H⋯O interactions.
- The crystal was identified as a non-merohedral and racemic twin with minor component contributions of approximately 9% and 28%.
Conclusions:
- The study provides a detailed structural characterization of the thio-urea compound.
- The observed crystal packing and twinning behavior offer insights into the solid-state properties of such molecules.
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