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1-(3-Bromo-phen-yl)thio-urea.
Acta Crystallographica. Section E, Structure Reports Online
|August 21, 2012
Summary
This study details the crystal structure of a brominated thiourea compound. Molecular geometry and intermolecular hydrogen bonding reveal sheet-like crystal packing.
Area of Science:
- Crystallography
- Chemical Physics
- Materials Science
Background:
- Thiourea derivatives are important in medicinal chemistry and materials science.
- Understanding the solid-state structure of organic compounds informs their properties and potential applications.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(7)H(7)BrN(2)S.
- To analyze the molecular geometry and intermolecular interactions within the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, bond angles, torsion angles, and intermolecular contacts.
Main Results:
- The thiourea moiety exhibits near planarity with a root-mean-square deviation of 0.004 Å.
- A dihedral angle of 66.72° exists between the thiourea moiety and the benzene ring.
- Intermolecular N-H⋯S and N-H⋯N hydrogen bonds facilitate the formation of sheet structures parallel to the (101) plane.
Conclusions:
- The crystal structure of C(7)H(7)BrN(2)S is characterized by a nearly planar thiourea group and specific dihedral and torsion angles.
- Hydrogen bonding plays a crucial role in organizing the molecules into extended sheet networks in the solid state.
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