Cargando…
Structural, Hirshfeld surface and three-dimensional interaction energy studies of 2-(6-iodo-4-oxo-3,4-dihydroquinazolin-3-yl)ethanesulfonyl fluoride
In the crystal, molecules of the title compound, C(10)H(8)FIN(2)O(3)S, are connected through C—H⋯N and C—H⋯O hydrogen bonds, I⋯O halogen bonds, π–π stacking interactions between the benzene and pyrimidine rings, and edge-to-edge electrostatic interactions, as shown by the analysis of the Hirshfel...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2023
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9912468/ https://www.ncbi.nlm.nih.gov/pubmed/36793411 http://dx.doi.org/10.1107/S205698902201221X |
| _version_ | 1784885213385457664 |
|---|---|
| author | Ganesha, D. P. Sreenatha, N. R. Shankara, S. R. Lakshminarayana, B. N. |
| author_facet | Ganesha, D. P. Sreenatha, N. R. Shankara, S. R. Lakshminarayana, B. N. |
| author_sort | Ganesha, D. P. |
| collection | PubMed |
| description | In the crystal, molecules of the title compound, C(10)H(8)FIN(2)O(3)S, are connected through C—H⋯N and C—H⋯O hydrogen bonds, I⋯O halogen bonds, π–π stacking interactions between the benzene and pyrimidine rings, and edge-to-edge electrostatic interactions, as shown by the analysis of the Hirshfeld surface and two-dimensional fingerprint plots, as well as intermolecular interaction energies calculated using the electron-density model at the HF/3–21 G level of theory. |
| format | Online Article Text |
| id | pubmed-9912468 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2023 |
| publisher | International Union of Crystallography |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-99124682023-02-14 Structural, Hirshfeld surface and three-dimensional interaction energy studies of 2-(6-iodo-4-oxo-3,4-dihydroquinazolin-3-yl)ethanesulfonyl fluoride Ganesha, D. P. Sreenatha, N. R. Shankara, S. R. Lakshminarayana, B. N. Acta Crystallogr E Crystallogr Commun Research Communications In the crystal, molecules of the title compound, C(10)H(8)FIN(2)O(3)S, are connected through C—H⋯N and C—H⋯O hydrogen bonds, I⋯O halogen bonds, π–π stacking interactions between the benzene and pyrimidine rings, and edge-to-edge electrostatic interactions, as shown by the analysis of the Hirshfeld surface and two-dimensional fingerprint plots, as well as intermolecular interaction energies calculated using the electron-density model at the HF/3–21 G level of theory. International Union of Crystallography 2023-01-06 /pmc/articles/PMC9912468/ /pubmed/36793411 http://dx.doi.org/10.1107/S205698902201221X Text en © Ganesha et al. 2023 https://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. |
| spellingShingle | Research Communications Ganesha, D. P. Sreenatha, N. R. Shankara, S. R. Lakshminarayana, B. N. Structural, Hirshfeld surface and three-dimensional interaction energy studies of 2-(6-iodo-4-oxo-3,4-dihydroquinazolin-3-yl)ethanesulfonyl fluoride |
| title | Structural, Hirshfeld surface and three-dimensional interaction energy studies of 2-(6-iodo-4-oxo-3,4-dihydroquinazolin-3-yl)ethanesulfonyl fluoride |
| title_full | Structural, Hirshfeld surface and three-dimensional interaction energy studies of 2-(6-iodo-4-oxo-3,4-dihydroquinazolin-3-yl)ethanesulfonyl fluoride |
| title_fullStr | Structural, Hirshfeld surface and three-dimensional interaction energy studies of 2-(6-iodo-4-oxo-3,4-dihydroquinazolin-3-yl)ethanesulfonyl fluoride |
| title_full_unstemmed | Structural, Hirshfeld surface and three-dimensional interaction energy studies of 2-(6-iodo-4-oxo-3,4-dihydroquinazolin-3-yl)ethanesulfonyl fluoride |
| title_short | Structural, Hirshfeld surface and three-dimensional interaction energy studies of 2-(6-iodo-4-oxo-3,4-dihydroquinazolin-3-yl)ethanesulfonyl fluoride |
| title_sort | structural, hirshfeld surface and three-dimensional interaction energy studies of 2-(6-iodo-4-oxo-3,4-dihydroquinazolin-3-yl)ethanesulfonyl fluoride |
| topic | Research Communications |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9912468/ https://www.ncbi.nlm.nih.gov/pubmed/36793411 http://dx.doi.org/10.1107/S205698902201221X |
| work_keys_str_mv | AT ganeshadp structuralhirshfeldsurfaceandthreedimensionalinteractionenergystudiesof26iodo4oxo34dihydroquinazolin3ylethanesulfonylfluoride AT sreenathanr structuralhirshfeldsurfaceandthreedimensionalinteractionenergystudiesof26iodo4oxo34dihydroquinazolin3ylethanesulfonylfluoride AT shankarasr structuralhirshfeldsurfaceandthreedimensionalinteractionenergystudiesof26iodo4oxo34dihydroquinazolin3ylethanesulfonylfluoride AT lakshminarayanabn structuralhirshfeldsurfaceandthreedimensionalinteractionenergystudiesof26iodo4oxo34dihydroquinazolin3ylethanesulfonylfluoride |