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A biologically relevant novel molecule, isopropyl 5-chloro-2-hydroxy-3-oxo-2,3-dihydrobenzofuran-2-carboxylate (mf. C 12 H 11 ClO 5 ) has been synthesized in the presence of molecule singlet oxygen induced by visible-light. Its detailed spectral properties and X-ray crystal structure are studied. The crystals are Triclinic, space group  P-1 ,  Z  = 2. The crystal structure was solved by direct method and refined by full matrix least squares procedure to a final R value of 0.0670 for 2336 observed reflections. The crystal structure is stabilized by elaborate system of O-H…O and C-H…O intra- and intermolecular hydrogen bonds to form supramolecular structures. 3 D Hirshfeld surfaces, allied 2 D fingerprint plots and energy frameworks were analyzed for molecular interactions. The ground state of geometry has also been obtained and analyzed by means of DFT-B3LYP/6-311 + G(d,p) level of theory. The vibrational and NMR analyses have been performed by comparing calculated spectra with the experimental observations.  in silico  drug likeness screening using Swiss ADME online server and antifungal activity through molecular docking studies has also been investigated.

molecular crystals and liquid crystals

Synthesis, spectroscopic characterization, crystal structure, theoretical (DFT) studies and molecular docking analysis of biologically potent isopropyl 5-chloro-2-hydroxy-3-oxo-2,3-dihydrobenzofuran-2-carboxylate