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Updated: May 10, 2026

Palladium N-Heterocyclic Carbene Complexes: Synthesis from Benzimidazolium Salts and Catalytic Activity in Carbon-carbon Bond-forming Reactions
Published on: July 30, 2017
5-Bromo-2,7-dimethyl-3-(4-methyl-phenyl-sulfin-yl)-1-benzo-furan
Hong Dae Choi1, Pil Ja Seo, Uk Lee
1Department of Chemistry, Dongeui University, San 24 Kaya-dong, Busanjin-gu, Busan 614-714, Republic of Korea.
This study details the crystal structure of a specific organic compound, C17H15BrO2S. Molecular analysis reveals a near-perpendicular arrangement between the methyl-benzene and benzo-furan groups, with intermolecular interactions forming layered crystal structures.
Area of Science:
- Crystallography and Molecular Structure
- Organic Chemistry
- Supramolecular Chemistry
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- Benzo-furan derivatives are important scaffolds in medicinal chemistry and materials science.
- Intermolecular forces play a significant role in dictating crystal packing and bulk material properties.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C17H15BrO2S.
- To analyze the spatial relationship between the aromatic rings within the molecule.
- To investigate the intermolecular interactions responsible for the observed crystal packing.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, bond angles, and dihedral angles provided detailed geometric information.
- Identification and quantification of intermolecular interactions, including hydrogen bonds and van der Waals forces.
Main Results:
- The crystal structure of C17H15BrO2S was successfully determined.
- A significant dihedral angle of 89.01(7)° was observed between the 4-methyl-benzene ring and the benzo-furan fragment's mean plane.
- Supramolecular layers were formed through weak interactions such as C-H⋯O, C-H⋯π, and C-S⋯π, with the shortest C-S⋯π interaction measuring 3.364(2) Å.
Conclusions:
- The compound exhibits a near-orthogonal arrangement of its key aromatic systems.
- Weak intermolecular interactions are the primary drivers for the formation of layered supramolecular structures in the solid state.
- The detailed structural information provides a foundation for further studies on structure-property relationships of related benzo-furan derivatives.
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