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Updated: Jun 1, 2026
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Cercosporin-Photocatalyzed [4+1]- and [4+2]-Annulations of Azoalkenes Under Mild Conditions
Published on: July 17, 2020
7,9-Diallyl-6-methyl-7H-1,2,4-triazolo[4,3-b][1,2,4]triazepin-8(9H)-one.
This study details the molecular structure of a novel compound, C(12)H(15)N(5)O. Its unique fused ring system, a triazolyl ring joined to a seven-membered triazepinyl ring, adopts a distinct boat conformation.
Area of Science:
- Organic Chemistry
- Crystallography
Background:
- Fused heterocyclic compounds are of significant interest in medicinal chemistry and materials science.
- Understanding the three-dimensional structure of novel organic molecules is crucial for predicting their properties and potential applications.
Purpose of the Study:
- To elucidate the crystal structure and molecular conformation of the title compound, C(12)H(15)N(5)O.
- To characterize the specific spatial arrangement of the fused triazolyl and triazepinyl rings.
Main Methods:
- Single-crystal X-ray diffraction analysis was employed to determine the molecular structure.
- Analysis of the crystal structure provided detailed information on bond lengths, bond angles, and overall molecular geometry.
Main Results:
- The title compound, C(12)H(15)N(5)O, was successfully synthesized and characterized.
- The seven-membered triazepinyl ring was found to adopt a boat conformation.
- The allyl-bearing carbon atom was identified as the prow, and the fused ring atoms (carbon and nitrogen) formed the stern of the boat conformation.
Conclusions:
- The study provides the first detailed structural characterization of this specific fused heterocyclic system.
- The observed boat conformation of the triazepinyl ring offers insights into the conformational flexibility and potential reactivity of related compounds.
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