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
oleh: Kodagala Kameswara Rao, Velakaturi Hari Hara Surendra Babu, Gandavaram Syam Prasad, Musali Krishnaiah, Cirandur Suresh Reddy, Dasararaju Gayathri
| Format: | Article |
|---|---|
| Diterbitkan: | Elsevier 2022-01-01 |
Deskripsi
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.