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Cercosporin-Photocatalyzed [4+1]- and [4+2]-Annulations of Azoalkenes Under Mild Conditions
Published on: July 17, 2020
2-(4H-1,2,4-Triazol-4-yl)pyrimidine.
Qian Wang1, Sheng Wang, Yuan Yuan Wang
1Tianjin Key Laboratory of Structure and Performances for Functional Molecules, Tianjin Normal University, Tianjin 300387, People's Republic of China.
Acta Crystallographica. Section E, Structure Reports Online
|January 20, 2012
Summary
This study details the molecular structure of C(6)H(5)N(5), revealing a nearly planar configuration. The triazole and pyrimidine rings exhibit a minimal dihedral angle, indicating close planarity in this heterocyclic compound.
Area of Science:
- Crystallography and Molecular Structure
- Heterocyclic Chemistry
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- Heterocyclic compounds containing nitrogen are fundamental building blocks in pharmaceuticals and materials science.
Purpose of the Study:
- To elucidate the precise molecular geometry of the title compound, C(6)H(5)N(5).
- To quantify the spatial relationship between the triazole and pyrimidine rings within the molecule.
Main Methods:
- Single-crystal X-ray diffraction analysis was employed to determine the atomic coordinates.
- Crystallographic data was collected and refined to obtain precise bond lengths, bond angles, and torsion angles.
Main Results:
- The title compound, C(6)H(5)N(5), was found to possess a nearly planar molecular structure.
- A small dihedral angle of 2.9(13)° was measured between the triazole and pyrimidine ring systems, confirming their near coplanarity.
Conclusions:
- The determined molecular structure of C(6)H(5)N(5) provides essential geometric information.
- The near planarity suggests potential for pi-stacking interactions and influences the electronic properties of the molecule.
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