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- W2472734363 abstract "This study presents structural features of an important benzothiazine derivative -[Formula: see text]2-(5,5-Dioxido-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-4(2H)-yl)-N[Formula: see text]-[(3-nitrophenyl)methylidene]acetohydrazide. Molecular structure is characterized by single crystal XRD and compared with optimized geometry at B3LYP/6-31G(d,p) and PBE0/6-31G(d,p) levels of density functional theory (DFT). Simulated properties (1H-NMR & IR) are in good correlation with experimental results. Electronic properties (coefficients of HOMO and LUMO) are also presented." @default.
- W2472734363 created "2016-07-22" @default.
- W2472734363 creator A5013797007 @default.
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- W2472734363 date "2016-08-01" @default.
- W2472734363 modified "2023-09-27" @default.
- W2472734363 title "X-ray crystal and DFT study of a potent anti-HIV-1 agent: 2-(5,5-Dioxido-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-4(2H)-yl)-N′-[(3-nitrophenyl)methylidene]acetohydrazide" @default.
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- W2472734363 doi "https://doi.org/10.1142/s0219633616500383" @default.
- W2472734363 hasPublicationYear "2016" @default.
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