A series of dihydropyrimidine decorated phenothiazine and their derivatives 7 a‐7 i possessing a diverse range of functionalities such as isopropyl, methoxy, chloro, fluoro, nitro, naphthyl have been synthesized by adopting a multistep synthetic strategy and characterized using various physical and spectroscopic techniques. Preliminary antioxidant evaluation of all the molecules has been executed and exerted activity upto 69.34% (IC50 148 μM) with respect to the standard ascorbic acid. Computational studies of a representative molecule 7 a have also been executed and appropriate results are compared with the experimental ones. The optimized structure with their bonding features and vibrational frequencies of 7 a have been determined by employing DFT−B3LYP method with 6–311++G(d,p) basis set. The theoretically calculated and experimentally resulted vibrational frequencies of 7 a are in good harmony with each other. Further, the 1H and 13C chemical shifts of 7 a have been calculated by the Gauge Independent Atomic Orbital (GIAO) technique and compared with the experimental ones.
The crystal structure of a new crystalline phase, polymorph (II) of isobutyl-6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate, was accurately determined by single-crystal X-ray diffraction analysis providing a clean identification of polymorphic forms. Comparison with a known phase, referred to as polymorph (I), reveals the type of supramolecular assembly. Inter- and intramolecular hydrogen-bonding interactions exhibit various supramolecular architectures in crystal packing and these variations confirm well the polymorphism in isobutyl-6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate (IAPC) crystal structure. Crystal cohesion is achieved by N-H...N, N-H...O and C-H...H-C interactions, responsible for the formation and strengthening of the supramolecular assembly. The objective of this investigation is to study crystalline forms which can offer enhanced physicochemical properties, and also to recognize the molecular orientations between such forms. The conformational polymorphs of IAPC were compared spectroscopically by FT-IR and FT-Raman. The bulk phases were studied by X-ray powder diffraction patterns. External morphology was investigated using scanning electron microscopic images. The molecular interactions were quantified using Hirshfeld surface and fingerprint analysis. Density functional theory (DFT) computations were used to optimize the structure. The optimized structure is further subjected to an analysis of Mulliken population, natural population and electrostatic potential.
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