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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
4-Chloro-N-(3,5-dichloro-phen-yl)-2-methyl-benzene-sulfonamide
Acta Crystallographica. Section E, Structure Reports Online
|January 6, 2012
Summary
This study details the crystal structure of a novel compound, C(13)H(10)Cl(3)NO(2)S. Key findings include specific torsion angles and ring tilts, revealing molecular geometry and hydrogen bonding interactions.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure Analysis
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- Crystal structure analysis provides precise details about molecular conformation and intermolecular interactions.
- The compound C(13)H(10)Cl(3)NO(2)S represents a specific chemical entity whose structural characteristics warrant detailed investigation.
Purpose of the Study:
- To elucidate the detailed crystal structure of the compound C(13)H(10)Cl(3)NO(2)S.
- To determine key conformational parameters, including torsion angles and inter-ring tilt.
- To identify and characterize intermolecular interactions, such as hydrogen bonding, within the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to collect diffraction data.
- The crystal structure was solved and refined using standard crystallographic software.
- Analysis of bond lengths, bond angles, torsion angles, and intermolecular contacts was performed.
Main Results:
- The molecular formula was confirmed as C(13)H(10)Cl(3)NO(2)S.
- A significant torsion angle of -58.57(26)° was observed for the C-SO(2)-NH-C group.
- The sulfonyl and aniline benzene rings exhibit a substantial tilt of 84.2(1)° relative to each other.
- Inversion-related dimers were identified, stabilized by N-H⋯O hydrogen bonds.
Conclusions:
- The crystal structure of C(13)H(10)Cl(3)NO(2)S has been successfully determined.
- The determined molecular geometry, including torsion angles and ring tilt, provides insights into the compound's conformation.
- The presence of N-H⋯O hydrogen bonds highlights the intermolecular interactions governing crystal packing.
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