2-(N-allylsulfamoyl)-N-propylbenzamide
نویسندگان
چکیده
In this work, a new compound, 2-(N-allylsulfamoyl)-N-propylbenzamide, has been synthesized via tandem one-pot reaction under sonication. The rotational orientations of the allylsulfamoyl and amide groups in title molecule, C13H18N2O3S, are partly determined by an intramolecular N—H···O hydrogen bond. crystal, layer structure is generated C—H···O bonds plus C—H···π (ring) interactions. A Hirshfeld surface analysis indicates that most important contributions to crystal packing from H···H (59.2%), H···O/O···H (23.5%), H···C/C···H (14.6%) optimized calculated using density functional theory at B3LYP/6–311 G (d,p) level compared with experimentally solid state. highest occupied molecular orbital (HOMO) lowest unoccupied (LUMO) energy gap 5.3828 eV.
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ژورنال
عنوان ژورنال: Molbank
سال: 2023
ISSN: ['1422-8599']
DOI: https://doi.org/10.3390/m1678