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Cercosporin-Photocatalyzed [4+1]- and [4+2]-Annulations of Azoalkenes Under Mild Conditions
Published on: July 17, 2020
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2-Bromo-4-phenyl-1,3-thia-zole.
Alexander S Bunev1, Yana I Rudakova1, Vladimir E Statsyuk1
1Department of Chemistry and Chemical Technology, Togliatti State University, 14 Belorusskaya St, Togliatti 445667, Russian Federation.
Acta Crystallographica. Section E, Structure Reports Online
|April 26, 2014
Summary
This study details the crystal structure of a brominated thiazole molecule (C9H6BrNS). It reveals specific ring inclinations and intermolecular interactions, including pi-pi stacking and sulfur-bromine contacts, influencing crystal packing.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding molecular interactions and crystal packing is crucial for predicting material properties.
- Brominated heterocyclic compounds, such as thiazoles, are important building blocks in medicinal chemistry and materials science.
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of the title molecule, C9H6BrNS.
- To analyze the spatial arrangement and bonding characteristics within the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of crystallographic data included bond lengths, bond angles, and intermolecular contact distances.
Main Results:
- The crystal structure of C9H6BrNS was determined, revealing a dihedral angle of 7.45° between the thiazole and phenyl rings.
- Molecules are arranged symmetrically and stabilized by pi-pi interactions between ring centroids (3.815 Å).
- Short intermolecular sulfur-bromine contacts (3.5402 Å) were observed, significantly influencing crystal packing.
Conclusions:
- The crystal packing of C9H6BrNS is dictated by a combination of pi-pi stacking and specific S⋯Br interactions.
- The determined structure provides fundamental insights into the solid-state behavior of brominated thiazole derivatives.
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