In the crystal, mol-ecules of the title compound, C(10)H(8)FIN(2)O(3)S, are connected through C-Hâ¯N and C-Hâ¯O hydrogen bonds, Iâ¯O halogen bonds, Ï-Ï stacking inter-actions between the benzene and pyrimidine rings, and edge-to-edge electrostatic inter-actions, as shown by the analysis of the Hirshfeld surface and two-dimensional fingerprint plots, as well as inter-molecular inter-action energies calculated using the electron-density model at the HF/3-21â G level of theory.
Structural, Hirshfeld surface and three-dimensional inter-action energy studies of 2-(6-iodo-4-oxo-3,4-di-hydro-quinazolin-3-yl)ethane-sulfonyl fluoride.
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作者:Ganesha D P, Sreenatha N R, Shankara S R, Lakshminarayana B N
| 期刊: | Acta Crystallographica Section E: Crystallographic Communications | 影响因子: | 0.500 |
| 时间: | 2023 | 起止号: | 2023 Jan 6; 79(Pt 2):65-69 |
| doi: | 10.1107/S205698902201221X | ||
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