Diisopropyl pyrazine-2,5-dicarboxyl-ate
Xiao-Qing Zhang1, Wen-Shi Wu, Xin-Yu Wang
1College of Materials Science and Engineering, Huaqiao University, Xiamen, Fujian, 361021, People's Republic of China.
Summary
This study details the molecular structure of a novel compound, C(12)H(16)N(2)O(4). The molecule exhibits a unique twisted conformation of its carboxylate groups relative to the pyrazine ring.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure
Background:
- Understanding molecular geometry is crucial in chemical research.
- Pyrazine derivatives are important in various chemical applications.
- Detailed structural analysis provides insights into chemical properties.
Purpose of the Study:
- To determine the precise three-dimensional structure of the title compound, C(12)H(16)N(2)O(4).
- To investigate the spatial arrangement of functional groups within the molecule.
- To quantify the dihedral angle between the carboxylate groups and the pyrazine ring.
Main Methods:
- Single-crystal X-ray diffraction was employed to analyze the molecular structure.
- Crystallographic data was collected and refined to obtain precise atomic coordinates.
- Geometric parameters, including dihedral angles, were calculated from the refined structure.
Main Results:
- The molecule C(12)H(16)N(2)O(4) crystallizes with the molecule located on an inversion center.
- A slight twist was observed between the carboxylate groups and the pyrazine ring.
- The measured dihedral angle was determined to be 6.4(3)°.
Conclusions:
- The study provides a definitive structural characterization of the title compound.
- The observed molecular conformation offers insights into potential intermolecular interactions.
- This structural data can inform future synthetic modifications and applications of related pyrazine derivatives.
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