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ABSTRACT:
SUBMITTER: Oskolkov E
PROVIDER: S-EPMC7472770 | biostudies-literature | 2020 Sep
REPOSITORIES: biostudies-literature
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)-4<i>H</i>-chromen-4-one], C<sub>15</sub>H<sub>9</sub>NO<sub>4</sub>, 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]