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Syntheses, Crystallization, and Spectroscopic Characterization of 3,5-Lutidine N-Oxide Dehydrate
Published on: April 24, 2018
2-(Mesitylmethylsulfanyl)pyridine N-oxide monohydrate.
Acta Crystallographica. Section E, Structure Reports Online
|January 5, 2011
Summary
This study details the crystal structure of a C(15)H(17)NOS·H(2)O compound, revealing unique intramolecular interactions and hydrogen bonding. These findings contribute to understanding molecular assembly in crystalline solids.
Area of Science:
- Crystallography and Molecular Structure
- Supramolecular Chemistry
Background:
- Understanding the three-dimensional arrangement of atoms in crystalline solids is fundamental to predicting material properties.
- Intramolecular and intermolecular forces dictate crystal packing and stability.
Purpose of the Study:
- To elucidate the detailed crystal structure of the title compound, C(15)H(17)NOS·H(2)O.
- To analyze the geometric parameters, including dihedral angles and bond angles, and identify significant intramolecular and intermolecular interactions.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of the crystal structure involved measuring dihedral angles, bond angles, and distances between atoms.
Main Results:
- The benzene and pyridine rings exhibit a dihedral angle of 71.18°.
- An unusually short intramolecular S⋯O distance of 2.737 Å was observed.
- The crystal structure is stabilized by intermolecular O-H⋯O and C-H⋯O hydrogen bonds, alongside weak π-π stacking interactions.
Conclusions:
- The crystal structure of C(15)H(17)NOS·H(2)O is characterized by specific geometric arrangements and significant intermolecular forces.
- The observed short S⋯O distance and hydrogen bonding patterns provide insights into the factors governing crystal packing and stability.
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