Cargando…
Structural (at 100 K) and DFT studies of 2′-nitroflavone
The geometry of the title molecule [systematic name: 2-(2-nitrophenyl)-4H-chromen-4-one], C(15)H(9)NO(4), 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...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2020
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7472770/ https://www.ncbi.nlm.nih.gov/pubmed/32939292 http://dx.doi.org/10.1107/S2056989020010713 |
| _version_ | 1783579050808180736 |
|---|---|
| author | Oskolkov, Evgenii Kornilova, Tatiana Chavez, Preciosa America Tillotson, John P. Timofeeva, Tatiana V. |
| author_facet | Oskolkov, Evgenii Kornilova, Tatiana Chavez, Preciosa America Tillotson, John P. Timofeeva, Tatiana V. |
| author_sort | Oskolkov, Evgenii |
| collection | PubMed |
| description | The geometry of the title molecule [systematic name: 2-(2-nitrophenyl)-4H-chromen-4-one], C(15)H(9)NO(4), 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. |
| format | Online Article Text |
| id | pubmed-7472770 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2020 |
| publisher | International Union of Crystallography |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-74727702020-09-15 Structural (at 100 K) and DFT studies of 2′-nitroflavone Oskolkov, Evgenii Kornilova, Tatiana Chavez, Preciosa America Tillotson, John P. Timofeeva, Tatiana V. Acta Crystallogr E Crystallogr Commun Research Communications The geometry of the title molecule [systematic name: 2-(2-nitrophenyl)-4H-chromen-4-one], C(15)H(9)NO(4), 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. International Union of Crystallography 2020-08-07 /pmc/articles/PMC7472770/ /pubmed/32939292 http://dx.doi.org/10.1107/S2056989020010713 Text en © Oskolkov et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/ |
| spellingShingle | Research Communications Oskolkov, Evgenii Kornilova, Tatiana Chavez, Preciosa America Tillotson, John P. Timofeeva, Tatiana V. Structural (at 100 K) and DFT studies of 2′-nitroflavone |
| title | Structural (at 100 K) and DFT studies of 2′-nitroflavone |
| title_full | Structural (at 100 K) and DFT studies of 2′-nitroflavone |
| title_fullStr | Structural (at 100 K) and DFT studies of 2′-nitroflavone |
| title_full_unstemmed | Structural (at 100 K) and DFT studies of 2′-nitroflavone |
| title_short | Structural (at 100 K) and DFT studies of 2′-nitroflavone |
| title_sort | structural (at 100 k) and dft studies of 2′-nitroflavone |
| topic | Research Communications |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7472770/ https://www.ncbi.nlm.nih.gov/pubmed/32939292 http://dx.doi.org/10.1107/S2056989020010713 |
| work_keys_str_mv | AT oskolkovevgenii structuralat100kanddftstudiesof2nitroflavone AT kornilovatatiana structuralat100kanddftstudiesof2nitroflavone AT chavezpreciosaamerica structuralat100kanddftstudiesof2nitroflavone AT tillotsonjohnp structuralat100kanddftstudiesof2nitroflavone AT timofeevatatianav structuralat100kanddftstudiesof2nitroflavone |