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Updated: May 31, 2026
09:45
Modification and Functionalization of the Guanidine Group by Tailor-made Precursors
Published on: April 27, 2017
1-(3,5-Dinitro-benzo-yl)-3,3-dipropyl-thio-urea.
Summary
This study details the molecular structure of a thio-urea derivative, C(14)H(18)N(4)O(5)S. The research reveals significant twists within the molecule and its crystal packing via hydrogen bonds.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure
Background:
- Thio-urea derivatives are important in medicinal chemistry and materials science.
- Understanding molecular conformation is crucial for predicting chemical properties and biological activity.
Purpose of the Study:
- To elucidate the crystal structure and molecular conformation of a novel thio-urea derivative, C(14)H(18)N(4)O(5)S.
- To investigate intermolecular interactions in the solid state.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of dihedral angles and hydrogen bonding patterns.
Main Results:
- The thio-urea derivative exhibits significant conformational "twists" between its constituent fragments.
- Dihedral angles of 48.89(7)° (thio-urea and amide) and 30.27(7)° (benzene and amide) were measured.
- Bifurcated N-H⋯(O,S) hydrogen bonds link molecules into [001] supramolecular chains.
Conclusions:
- The study provides detailed structural insights into a specific thio-urea derivative.
- The observed hydrogen bonding network dictates the supramolecular assembly in the crystal.
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