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3,5-Bis

Chernyshev¹, Tafeenko, Makarov

¹Chemistry Department, Moscow State University, 119899 Moscow, Russia. cher@biocryst.phys.msu.su.

Acta Crystallographica. Section C, Crystal Structure Communications

|September 15, 2000

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This study determined the molecular structure of C(10)H(17)N(7)O(2) using Rietveld refinement. The compound features distinct amino chain conformations influenced by steric and electronic interactions within the pyrazole ring.

Area of Science:

Crystallography
Molecular structure determination
Organic chemistry

Background:

Accurate structural elucidation is crucial for understanding chemical properties and reactivity.
Pyrazole derivatives are important scaffolds in medicinal chemistry and materials science.

Purpose of the Study:

To determine the precise three-dimensional structure of the title compound, C(10)H(17)N(7)O(2).
To investigate the conformational characteristics of the (N,N-dimethylamino)methyleneamino side chains.
To analyze the factors influencing these conformations.

Main Methods:

Bond-restrained Rietveld refinement was employed for crystal structure analysis.
Analysis of bond lengths, bond angles, and molecular conformations.

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Main Results:

The crystal structure of C(10)H(17)N(7)O(2) was successfully determined, yielding expected bond parameters.
Two (N,N-dimethylamino)methyleneamino groups are nearly planar but adopt different conformations.
These conformational differences are attributed to steric repulsion from the pyrazole-methyl group and/or short interatomic contacts with the nitro group.

Conclusions:

The study provides a detailed structural characterization of C(10)H(17)N(7)O(2).
Conformational variability in the amino chains is influenced by specific intramolecular interactions.
This structural insight is valuable for the design of related pyrazole-based compounds.