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1,4-Bis(pyrimidin-2-yl-sulfanyl)-butane.
Summary
This study details the molecular structure of a novel compound, C(12)H(14)N(2)S(2). Researchers observed an extended zigzag conformation and significant pi-pi stacking interactions between pyrimidine rings in its crystal structure.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding molecular conformation and intermolecular interactions is crucial for predicting material properties.
- Pyrimidine derivatives are important in various chemical and biological applications.
Purpose of the Study:
- To elucidate the crystal structure and conformational preferences of the title compound, C(12)H(14)N(2)S(2).
- To investigate intermolecular interactions, specifically pi-pi stacking, within the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
- Geometric parameters, including bond angles and conformational analysis, were calculated.
Main Results:
- The -SCH(2)CH(2)CH(2)CH(2)S- moiety adopts an extended zigzag conformation.
- The molecule lies on an inversion center, with bond angles slightly deviating from ideal tetrahedral values.
- Significant pi-pi stacking interactions were observed between pyrimidine rings with a mean inter-planar spacing of 3.494(2) Å.
Conclusions:
- The study provides detailed structural insights into C(12)H(14)N(2)S(2), highlighting its conformational characteristics.
- The identified pi-pi stacking interactions are key features influencing the compound's solid-state packing and potential properties.
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