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Updated: May 22, 2026
19:58
Palladium N-Heterocyclic Carbene Complexes: Synthesis from Benzimidazolium Salts and Catalytic Activity in Carbon-carbon Bond-forming Reactions
Published on: July 30, 2017
Benzyl 3-(2-methyl-phen-yl)dithio-carbazate
Summary
This study details the crystal structure of a novel organic compound, C(15)H(16)N(2)S(2). The molecule exhibits a twisted conformation, forming supramolecular chains stabilized by hydrogen bonds and C-H interactions.
Area of Science:
- Crystallography
- Organic Chemistry
- Supramolecular Chemistry
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- Supramolecular chemistry explores the assembly of molecules into ordered structures through non-covalent interactions.
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of the title compound, C(15)H(16)N(2)S(2).
- To analyze the molecular conformation and the resulting supramolecular architecture in the solid state.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, bond angles, dihedral angles, and intermolecular interactions (hydrogen bonds, C-H···π interactions).
Main Results:
- The central C(2)N(2)S(2) unit is nearly planar, with significant dihedral angles between this core and the phenyl and benzene rings, resulting in a twisted molecular conformation.
- Supramolecular chains with a step topology were observed, propagating along the [100] direction.
- These chains are interconnected via N-H⋯S hydrogen bonds and further consolidated into a 3D network through C-H⋯π interactions.
Conclusions:
- The crystal packing of C(15)H(16)N(2)S(2) is governed by a combination of hydrogen bonding and C-H⋯π interactions, leading to a complex supramolecular architecture.
- The twisted molecular geometry plays a role in the observed crystal packing and the formation of extended supramolecular structures.
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