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Updated: Jun 1, 2026
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Palladium N-Heterocyclic Carbene Complexes: Synthesis from Benzimidazolium Salts and Catalytic Activity in Carbon-carbon Bond-forming Reactions
Published on: July 30, 2017
3-(4-Methoxy-benz-yl)-1-benzothio-phene
Summary
This study details the crystal structure of a C(16)H(14)OS compound, revealing a significant dihedral angle between its ring systems. Weak intermolecular interactions were also observed, offering insights into molecular packing.
Area of Science:
- Organic Chemistry
- Crystallography
- Supramolecular Chemistry
Background:
- Benzothiophene derivatives are important scaffolds in medicinal chemistry and materials science.
- Understanding the solid-state structure of organic compounds is crucial for predicting their properties and designing new molecules.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(16)H(14)OS.
- To analyze the dihedral angle between the benzothiophene and benzene rings.
- To identify and characterize intermolecular interactions within the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Crystallographic data were analyzed to obtain bond lengths, bond angles, and dihedral angles.
- Intermolecular interactions, such as C-H⋯π interactions, were identified using appropriate software.
Main Results:
- The dihedral angle between the benzothiophene ring system and the benzene ring was determined to be 72.41(12)°.
- A weak intermolecular C-H⋯π interaction was observed between the benzene ring and the benzothiophene ring system.
- The crystal structure provides a detailed three-dimensional arrangement of the molecules in the solid state.
Conclusions:
- The determined dihedral angle indicates a near-orthogonal orientation between the two aromatic systems.
- The identified C-H⋯π interaction contributes to the stabilization of the crystal packing.
- This structural information is valuable for understanding the structure-property relationships of related benzothiophene derivatives.
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