N-{2-[(3,5-Di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenyl}-N-(5,7-dinitroquinolin-8-yl)-1-phenylmethanesulfonamide: the nature of intramolecular shortened contacts

Authors: Borbulevych, Oleg Ya.; Kurbatov, Sergey V.; Borisenko, Sergey N.; Olekhnovich, Lev P.

Source: Acta Crystallographica Section C, Volume 60, Number 4, April 2004 , pp. o235-o238(4)

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Abstract:

The title compound, C₃₆H₃₅N₅O₇S, is found to exist in a non-spirocyclic (ring-opened) form in the crystal, although equilibrium of ring-opened and ring-closed forms (or so-called ring-chain isomerization) is possible in solution. The 4-oxocyclohexa-2,5-diene ring has a flattened sofa conformation. The N…C intramolecular separation of the atoms which would be directly bonded in a ring-closed form is quite short [2.813 (5) Å]. Topological analysis of charge density based on density-functional-theory calculations was used for consideration of shortened intramolecular contacts and indicates a strong attractive bonding interaction between these N and C atoms in the crystal structure.

Document Type: Research article

DOI: http://dx.doi.org/10.1107/S0108270104003439

Publication date: 2004-04-01