Synthesis, antibacterial evaluation, Raman, crystal structure and Hirshfeld surface analysis of a new 3-(4-fluorophenyl)-6-methyl-2-(propylthio)quinazolin-4(3H)-one - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Molecular Structure Année : 2020

Synthesis, antibacterial evaluation, Raman, crystal structure and Hirshfeld surface analysis of a new 3-(4-fluorophenyl)-6-methyl-2-(propylthio)quinazolin-4(3H)-one

Résumé

An efficient route was reported for synthesis of a novel 3-(4-fluorophenyl)-6-methyl-2-(propylthio)quinazolin-4(3H)-one. The synthesized compound was prepared by a sulphur arylation reaction and was tested against some bacterial strains. Raman analysis was conducted on the synthesized derivative, which had the following properties: empirical formula (C18H17Cl N2 O), system (monoclinic), space group (P21/c), unit parameters cell (a = 12.7137(7) Å, b = 7.5018(4) Å, c = 17.1209(9) Å and β =11.0042(15)°), volume (V = 1524.42 Å3), Z = 4, temperature (150 (2) K). The single crystal structure was resolved and refined to (R = 0.0374, wR = 0.1040). The non-hydrogen atoms were refined anisotropically and the hydrogen atoms were placed theoretically. The Hirshfeld surface and fingerprint plots were obtained. The electrostatic potential surface (ESP) was also derived using the density functional theory method.
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Dates et versions

hal-02613514 , version 1 (26-05-2021)

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Mohammed Geesi, Yassine Riadi, Abdellah Kaiba, El Hassane Anouar, Oussama Ouerghi, et al.. Synthesis, antibacterial evaluation, Raman, crystal structure and Hirshfeld surface analysis of a new 3-(4-fluorophenyl)-6-methyl-2-(propylthio)quinazolin-4(3H)-one. Journal of Molecular Structure, 2020, 1215, 128265 (7 p.). ⟨10.1016/j.molstruc.2020.128265⟩. ⟨hal-02613514⟩
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