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Structural (at 100?K) and DFT studies of 2'-nitro-flavone.

ABSTRACT: The geometry of the title mol-ecule [systematic name: 2-(2-nitro-phen-yl)-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 ?-? inter-actions 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 mol-ecular surface was calculated in order to determine the potential binding sites to receptors.

SUBMITTER: Oskolkov E

PROVIDER: S-EPMC7472770 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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Structural (at 100 K) and DFT studies of 2'-nitro-flavone.

Oskolkov Evgenii E Kornilova Tatiana T Chavez Preciosa America PA Tillotson John P JP Timofeeva Tatiana V TV

Acta crystallographica. Section E, Crystallographic communications 20200807 Pt 9

The geometry of the title mol-ecule [systematic name: 2-(2-nitro-phen-yl)-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 inter-actions and C-H⋯O contacts. The results of DFT calculations at the B3LYP/6-31G* level of theory provided an explanation of the unu ...[more]

PMID: 32939292

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Dataset Information

Structural (at 100?K) and DFT studies of 2'-nitro-flavone.

Publications

Structural (at 100 K) and DFT studies of 2'-nitro-flavone.

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