Research speed reading in 2021.The potential utility of systematic synthetic strategy will be applicable to efficient generations of chemical libraries of compounds to find ‘hit’ molecules. 110553-27-0, Name is 2-Methyl-4,6-bis((octylthio)methyl)phenol, belongs to thiazines compound, is a common compound. In a pantent, author is Sebbar, Ghizlane, once mentioned the new application about 110553-27-0, Recommanded Product: 2-Methyl-4,6-bis((octylthio)methyl)phenol.
Crystal structure, Hirshfeld surface analysis and interaction energy, DFT and antibacterial activity studies of ethyl 2-[(2Z)-2-(2-chlorobenzylidene)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetate
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 center dot center dot center dot 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 center dot center dot center dot H (37.5%), H center dot center dot center dot C/C center dot center dot center dot H (24.6%) and H center dot center dot center dot O/O center dot center dot center dot 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-H-Ph center dot center dot center dot O-Dbt hydrogen 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.
A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 110553-27-0. Recommanded Product: 2-Methyl-4,6-bis((octylthio)methyl)phenol.
Reference:
Thiazine – an overview | ScienceDirect Topics,
,Thiazine | C4H5NS – PubChem