Synthesis, crystal structure, Hirshfeld analysis and in silico studies of 2-chloro-3-(p-tolyl)-3,4-dihydro-2H-benzo[e][1,3,2]oxazaphosphinine 2-sulfide

Abstract

The 2-chloro-3-(p-tolyl)-3,4-dihydro-2H-benzo[e][1,3,2]oxazaphosphinine 2-sulfide compound was prepared from thiophosphoryl chloride and 2-((p-tolylamino)methyl)phenol in the presence of triethylamine. X-ray crystal structure of the compound was determined using direct methods and refined to an R factor of 4.6%. The compound has adopted an orthorhombic crystal system with Pna21 space group. Hirshfeld analysis was performed to calculate the electrostatic surface potential. In silico molecular docking studies revealed the binding potential of the compound at the active site of the MAPK enzyme.

Keywords

• Oxazaphosphorine
• Organophosphorus
• Crystallography
• Hirshfeld analysis
• Mitogen activated protein kinase
• Molecular docking