Author/Authors :
Oskolkov, Evgenii Department of Chemistry - New Mexico Highlands University, USA , Kornilova, Tatiana Department of Chemistry - New Mexico Highlands University, USA , Chavez, Preciosa America Department of Chemistry - New Mexico Highlands University, USA , Tillotson, John P. School of Chemistry and Biochemistry - Georgia Institute of Technology, USA , Timofeeva, Tatiana V. Department of Chemistry - New Mexico Highlands University, USA
Abstract :
The geometry of the title molecule [systematic name: 2-(2-nitrophenyl)-4H-chromen-4-one], C15H9NO4, is determined by two dihedral angles formed by the mean plane of phenyl ring with the mean planes of chromone moiety and nitro group, being 50.73 (5) and 30.89 (7)°, respectively. The crystal packing is determined by π–π interactions and C—H⋯O contacts. The results of DFT calculations at the B3LYP/6–31G* level of theory provided an explanation of the unusually large dihedral angle between the chromone moiety and the phenyl group. The electrostatic potential map on the molecular surface was calculated in order to determine the potential binding sites to receptors.
Keywords :
crystal structure , nitroflavone , DFT calculations , π-π- interactions , anti-cancer agent
