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Updated: Jun 5, 2026
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Cercosporin-Photocatalyzed [4+1]- and [4+2]-Annulations of Azoalkenes Under Mild Conditions
Published on: July 17, 2020
5-(1H-1,2,3-Benzotriazol-1-ylmeth-yl)-3-phenyl-1,2,4-oxadiazole
1Laboratory of Beibu Gulf Marine Protection and Exploitation, Department of Chemistry and Biology, Qinzhou University, Qinzhou, Guangxi 535000, People's Republic of China.
This study details the crystal structure of a molecule containing 1,2,3-benzotriazole and 3-phenyl-1,2,4-oxadiazole units. The research reveals how these units are connected by hydrogen bonds, forming two-dimensional sheets in the crystal lattice.
Area of Science:
- Crystallography
- Organic Chemistry
- Supramolecular Chemistry
Background:
- Understanding the structural and intermolecular interactions of organic molecules is crucial for materials science and drug design.
- The 1,2,3-benzotriazole and 3-phenyl-1,2,4-oxadiazole moieties are common scaffolds in medicinal chemistry and materials science.
Purpose of the Study:
- To elucidate the crystal structure of the title molecule, C(15)H(11)N(5)O.
- To investigate the dihedral angle between the 1,2,3-benzotriazole and 3-phenyl-1,2,4-oxadiazole units.
- To characterize the intermolecular interactions governing the crystal packing.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the three-dimensional structure of the molecule in the solid state.
- Analysis of the crystal structure included bond lengths, bond angles, and torsion angles.
- Intermolecular interactions, specifically hydrogen bonds, were identified and analyzed.
Main Results:
- The molecule C(15)H(11)N(5)O consists of planar 1,2,3-benzotriazole and 3-phenyl-1,2,4-oxadiazole units.
- A significant dihedral angle of 80.2(2)° was observed between these two planar units.
- The crystal structure is characterized by the formation of two-dimensional sheets through weak intermolecular C-H⋯N hydrogen bonds.
Conclusions:
- The determined crystal structure provides valuable insights into the conformational preferences and intermolecular forces of this specific organic molecule.
- The observed hydrogen bonding network highlights a potential strategy for crystal engineering and the design of novel materials.
- This structural information can serve as a basis for further studies on the properties and applications of related compounds.
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