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Updated: May 27, 2026

Modification and Functionalization of the Guanidine Group by Tailor-made Precursors
Published on: April 27, 2017
1,1-Dibenzyl-3-(4-fluoro-benzo-yl)thio-urea
This study details the crystal structure of a fluorinated organic compound, revealing a trans conformation and intermolecular hydrogen bonds. These interactions form a 2D network, offering insights into molecular assembly and crystal engineering.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding the solid-state structure of organic molecules is crucial for predicting their properties.
- Fluorinated organic compounds exhibit unique electronic and structural characteristics.
- Hydrogen bonding plays a key role in supramolecular assembly and crystal packing.
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of the title compound (C22H19FN2OS).
- To investigate the conformational preferences of the 2-fluoro-benzoyl group within the crystal lattice.
- To characterize the hydrogen bonding network and its contribution to the overall crystal architecture.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, bond angles, and torsion angles provided conformational information.
- Intermolecular interactions, including hydrogen bonds (N-H⋯S, C-H⋯S, C-H⋯O), were identified and analyzed.
Main Results:
- The 2-fluoro-benzoyl group was observed to adopt a trans conformation relative to the thiono S atom across the N-C bond.
- A two-dimensional network was formed through extensive intermolecular hydrogen bonding.
- The network structure was found to be oriented parallel to the (101) crystallographic plane.
Conclusions:
- The study provides a detailed structural characterization of the fluorinated organic compound.
- The observed trans conformation and hydrogen bonding network offer insights into the molecule's solid-state behavior.
- This structural information can be valuable for the design and synthesis of related compounds with tailored properties.
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