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.
The title compound, C(36)H(35)N(5)O(7)S, 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) A]. 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.
Borbulevych
Oleg Ya
OY
Department of Chemistry and Biochemistry, 251 Nieuwland Science Hall, University of Notre Dame, Notre Dame, Indiana 46556, USA. oborbulevych@yahoo.com
Kurbatov
Sergey V
SV
Borisenko
Sergey N
SN
Olekhnovich
Lev P
LP