| Autor: |
Sebbar, Ghizlane, Mohamed, Ellouz, Hökelek, Tuncer, Mague, Joel T., Sebbar, Nada Kheira, Mokhtar Essassi, El, Belkadi, Bouchra |
| Předmět: |
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| Zdroj: |
Acta Crystallographica Section E: Crystallographic Communications; May2020, Vol. 76 Issue 5, preceding p629-636, 14p |
| Abstrakt: |
The title compound, C19H16ClNO3S, consists of chlorophenyl methylidene and dihydrobenzothiazine units linked to an acetate moiety, where the thiazine ring adopts a screw-boat conformation. In the crystal, two sets of weak C-- HPh…ODbt(Ph = phenyl and Dbt = dihydrobenzothiazine) hydrogen bonds form layers of molecules parallel to the bc plane. The layers stack along the aaxis direction with intercalation of the ester chains. The crystal studied was a two component twin with a refined BASF of 0.34961 (5). The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H…H (37.5%), H…C/C…H (24.6%) and H…O/O…H (16.7%) interactions. Hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Computational chemistry indicates that in the crystal, C--HPh…ODbthydrogen bond energies are 38.3 and 30.3 kJ mol-1. Density functional theory (DFT) optimized structures at the B3LYP/ 6-311 G(d,p) level are compared with the experimentally determined molecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap. Moreover, the antibacterial activity of the title compound has been evaluated against gram-positive and gram-negative bacteria. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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