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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
N'-Benzoyl-N,N-diethyl-thio-urea: a monoclinic polymorph
Summary
This study details the crystal structure of C(12)H(16)N(2)OS, revealing intermolecular hydrogen bonds. The compound
Area of Science:
- Crystallography
- Supramolecular Chemistry
Background:
- Understanding the crystal packing and intermolecular interactions of organic compounds is crucial for predicting material properties.
- Hydrogen bonding plays a significant role in the self-assembly and structural organization of molecules in the solid state.
Purpose of the Study:
- To determine and analyze the crystal structure of the title compound, C(12)H(16)N(2)OS.
- To investigate the types and patterns of hydrogen bonding present in the crystal lattice.
- To compare the structural features with related compounds, such as N'-benzoyl-N,N-diethyl-seleno-urea.
Main Methods:
- Single-crystal X-ray diffraction was employed to obtain the three-dimensional structural data.
- Analysis of the crystal structure involved identifying hydrogen bond donors and acceptors.
- Comparison of crystallographic data with existing literature.
Main Results:
- The crystal structure of C(12)H(16)N(2)OS was successfully elucidated.
- Inversion dimers, formed by N-H⋯S hydrogen bonds, were identified, creating R(2)(2)(8) loops.
- Weak C-H⋯O hydrogen bonds were also observed, contributing to the overall molecular assembly.
- The compound was found to be isostructural with N'-benzoyl-N,N-diethyl-seleno-urea.
Conclusions:
- The crystal structure of C(12)H(16)N(2)OS is characterized by specific hydrogen bonding motifs, including N-H⋯S and C-H⋯O interactions.
- The formation of inversion dimers via N-H⋯S hydrogen bonds is a key feature of the crystal packing.
- The observed isostructural relationship provides insights into structure-property correlations within this class of compounds.
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