| Autor: |
Irrou, Ezaddine, Elmachkouri, Younesse Ait, Mazzah, Ahmed, Hökelek, Tuncer, Haoudi, Amal, Mague, Joel T., Taha, Mohamed Labd, Sebbara, Nada Kheira |
| Předmět: |
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| Zdroj: |
Acta Crystallographica Section E: Crystallographic Communications; Nov2023, Vol. 79 Issue 11, p1037-1043, 11p |
| Abstrakt: |
In the title molecule, C8H7NO3S, the nitrogen atom has a planar environment, and the thiazine ring exhibits a screw-boat conformation. In the crystal, corrugated layers of molecules parallel to the ab plane are formed by N--H⋯O and C--H⋯O hydrogen bonds together with C--H⋯π(ring) and S=O⋯π(ring) interactions. The layers are connected by additional C--H⋯O hydrogen bonds and πstacking interactions. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (49.4%), H⋯H (23.0%) and H⋯C/C⋯H (14.1%) interactions. The volume of the crystal voids and the percentage of free space were calculated as 75.4 Å 3 and 9.3%. Density functional theory (DFT) computations revealed N--H⋯O and C--H⋯O hydrogen-bonding energies of 43.3, 34.7 and 34.4 kJ mol-1, respectively. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated via the electrostatic energy contribution. Moreover, the DFT-optimized structure at the B3LYP/ 6-311 G(d,p) level is compared with the experimentally determined molecular structure in the solid state. The HOMO--LUMO behaviour was elucidated to determine the energy gap. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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