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Isolating Free Carbenes, their Mixed Dimers and Organic Radicals

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Published on: April 19, 2019

Amicarbazone.

Manpreet Kaur¹, Ray J Butcher, Jerry P Jasinski

¹Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.

Acta Crystallographica. Section E, Structure Reports Online

|May 2, 2013

Summary

This summary is machine-generated.

This study details the molecular structure of a novel triazole carboxamide compound. Crystal analysis reveals specific hydrogen bonding patterns influencing molecular arrangement and chain formation in the solid state.

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Area of Science:

Organic Chemistry
Crystallography
Chemical Physics

Background:

The asymmetric unit of the title compound, C10H19N5O2 (4-amino-N-tert-butyl-3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide), consists of three independent molecules.
Understanding the precise arrangement and interactions of molecules in the solid state is crucial for predicting material properties.

Purpose of the Study:

To elucidate the crystal structure and intermolecular interactions of the title compound.
To analyze the conformational variations among the independent molecules within the asymmetric unit.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
Analysis of bond distances, angles, and hydrogen bonding networks was performed.

Main Results:

In all three molecules, the triazole ring and carboxamide group exhibit near-planarity (within 4.0-5.9°), facilitated by an intramolecular N-H⋯O hydrogen bond.
Significant variations in the orientation of the isopropyl group were observed between the molecules.
Crystal packing is characterized by extensive N-H⋯O and N-H⋯N hydrogen bonds, leading to the formation of infinite chains along the [010] direction.

Conclusions:

The study provides detailed structural insights into a specific triazole carboxamide derivative.
Intramolecular hydrogen bonding plays a key role in stabilizing the core structure, while intermolecular interactions dictate the overall crystal packing and assembly.
The observed conformational flexibility of the isopropyl group suggests potential implications for molecular recognition and material design.