CRYSTAL STRUCTURE OF 6-tert-BUTYL-3-DICYANOMETHYLENE-, 3-CYANOMETHYL-, AND 3-CARBALKOXY-1,2,4-TRIAZINES

Structures of ( E )-2-(6- tert -butyl-5-oxo-4,5-dihydro-1,2,4-triazine-3(2 H )-ylidene)-3-oxo-3-phenylpropionitrile 2a , 2-(6- tert -butyl-(5-oxo- and 4,5-dihydro-)1,2,4-triazine-3(2 H )-ylidene)malononitriles 2b , 9 and 10 , and a series of tert -butyl-2-(6- tert -butyl-(3-cyanomethyl, carbethoxy-,...

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Bibliographic Details
Published in:Journal of structural chemistry 2022-12, Vol.63 (12), p.1949-1962
Main Authors: Ivanov, S. M., Koltun, D. S.
Format: Article
Language:English
Subjects:
Acetates
Atomic
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Crystal structure
Deuterium
Inorganic Chemistry
Molecular
Optical and Plasma Physics
Physical Chemistry
Single crystals
Solid State Physics
Surface analysis (chemical)
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Summary:Structures of ( E )-2-(6- tert -butyl-5-oxo-4,5-dihydro-1,2,4-triazine-3(2 H )-ylidene)-3-oxo-3-phenylpropionitrile 2a , 2-(6- tert -butyl-(5-oxo- and 4,5-dihydro-)1,2,4-triazine-3(2 H )-ylidene)malononitriles 2b , 9 and 10 , and a series of tert -butyl-2-(6- tert -butyl-(3-cyanomethyl, carbethoxy-, and carbisobutoxy)-5-oxo-1,2,4-triazine-2(5 H )-yl)acetates 8a , 11a , b are studied for the first time by single-crystal XRD. The synthesis pathway of the 8a heterocycle is studied using deuterium labeling. Tautomerism, bond lengths, and isomeric packing of 3-cyanomethyl- and 3-cyanomethylene-1,2,4-triazines in crystals are discussed. Non-covalent interactions are considered using the Hirshfeld surface analysis.
ISSN:0022-4766
1573-8779
DOI:10.1134/S002247662212006X