On April 5, 2020, Raza, Abdul Rauf; Nisar, Bushra; Khalid, Muhammad; Gondal, Humaira Yasmeen; Khan, Muhammad Usman; Morais, Sara Figueiredo de Alcantara; Tahir, Muhammad Nawaz; Braga, Ataualpa Albert Carmo published an article.Quality Control of 2-Amino-4-chlorobenzoic acid The title of the article was A facile microwave assisted synthesis and structure elucidation of (3R)-3-alkyl-4,1-benzoxazepine-2,5-diones by crystallographic, spectroscopic and DFT studies. And the article contained the following:
The use of microwave (MW) irradiation in organic synthesis has become increasingly popular within the pharmaceutical and academic arenas because it is a new enabling technol. for drug discovery and development. It is a rapid way of synthesis, which involves faster reaction rates and high selectivity to conventional heating method of syntheses. The MW-assisted 7-exo-tet cyclization of N-acylanthranilic acids afforded (3R)-3-alkyl-4,1-benzoxazepines-2,5-diones in very short duration (20 min) with extraordinary high yields in comparison to conventional heating mode of synthesis. The method development, comparative yields of MW-assisted and thermal method of syntheses, crystallog., spectroscopic and d. functional theory (DFT) studies are reported herein. Four novel compounds I and II [R1 = iBu, R2 = Ph, X = Y = Z = H; R1 = iPr, R2 = H; X = Cl, Y = H, Z = Me; R1 = iPr, R2 = H, X = Z = Br, Y = H] were synthesized, validated by 1HNMR, 13CNMR, FT-IR, UVVis, EIMS spectroscopic techniques and confirmed by using single crystal X-ray diffraction (SC-XRD) study. The DFT and TDDFT calculations at B3LYP/6-311 + G(d,p) level of theory were performed for comparative anal. of spectroscopic data, optimized geometries, frontier MOs (FMOs), natural bond orbital (NBO) anal. and nonlinear optical (NLO) properties of I and II. Overall, exptl. findings were supported nicely by corresponding DFT computed results. The NBO anal. confirmed that the presence of non-covalent interactions, hydrogen bonding and hyper- conjugative interactions are pivotal cause for the existence of I and II in the solid-state. NLO anal. showed that I and II have significant NLO properties as compared to prototype standard compound which disclosed their potential for technol. related applications. The experimental process involved the reaction of 2-Amino-4-chlorobenzoic acid(cas: 89-77-0).Quality Control of 2-Amino-4-chlorobenzoic acid
The Article related to microwave synthesis crystal structure elucidation alkylbenzoxazepinedione, (3r)-3-alkyl-4,1-benzoxazepine-2,5-diones, chiral pool approach, dft, microwave irradiation, n-acylanthranilic acids, spectroscopic data and other aspects.Quality Control of 2-Amino-4-chlorobenzoic acid
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