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Two 5 H -indeno[1,2- b ]pyridines,  7a  and  7b , were synthesized and characterized by X-ray crystallography. In the molecular packing, molecules of  7a  are linked into chains by C–H···N hydrogen bond which, in turn, are connected by H···π, N···π, Cl···π and π···π interactions. In the crystal structure of  7b , molecules are connected by C–H···N and C–H···Cl interactions as well as a set of N···π and Cl···π interactions. The molecular structures were studied by theory using AM1, PM3 and DFT. The basic difference between the theoretical and experimental structures was found in the relative orientation of dichlorophenyl ring attached to the indenopyridine residue, which was revealed to be aligned in nearly opposite orientations. This observation is attributed to the bulky chlorine atom(s) of the phenyl ring that prevent free rotation around the sigma bond attaching this ring with the heterocyclic system. DFT was used to determine the molecular electrostatic potential revealing the nitrile nitrogen to be the most nucleophilic site. A low HOMO-LUMO energy gap indicates high reactivity of  7a  and  7b . The synthesized azafluorenes show more potent bronchodilation properties than the standard reference compound (theophylline).

Molecular structure studies of novel bronchodilatory-active 4-azafluorenes