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Öğe A novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl)benzamide: Molecular structural describe, antioxidant activity with use X-ray diffractions and DFT calculations(Elsevier, 2015) Demir, Sibel; Cakmak, Sukriye; Dege, Necmi; Kutuk, Halil; Odabasoglu, Mustafa; Kepekci, R. AysunIn this work, the structure of a novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide, was analyzed both experimentally and theoretically using three methods, X-ray single crystal diffraction technique, IR spectroscopy, and quantum chemical computation. The X-ray diffraction analysis indicates that 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide molecula crystallizes in a triclinic system (space group P-1) and the calculated lattice constants are, a = 5.1205 +/- 0.0004 angstrom, b = 9.8598 +/- 0.0008 A, c = 15.3398 +/- 0.0013 angstrom, alpha = 80.79(7), beta = 83.142(6)degrees, gamma = 85.411(6)degrees, and Z = 2. In addition, the molecular geometry and vibrational frequencies of the title compound in ground state have been calculated using density functional theory (DFT) at B3LYP level 6-31G+(d,p) basis set. The geometrical parameters of the title compound obtained from XRD studies are good in agreement with the calculated values. The electronic properties, such as HOMO and LUMO energies and thermodynamic properties were calculated with DFT (using B3LYP/6-31G+(d,p) basis set) approach. To estimate the chemical reactivity of the molecule, the molecular electrostatic potential (MEP) surface map of the title molecule and PES scan were investigated with theoretical calculations at the B3LYP/6-31+G(d,p) and B3LYP/3-21G levels, respectively. Antioxidant properties are determined using DPPH free radical scavenging test. (C) 2015 Elsevier B.V. All rights reserved.Öğe Crystal structure of 2,3-dimethoxy-N-(4-nitrophenyl)benzamide(Int Union Crystallography, 2018) Yaman, Mavise; Almarhoon, Zainab M.; Cakmak, Sukriye; Kutuk, Halil; Meral, Gungor; Dege, NecmiIn the title compound, C15H14N2O5, the benzene rings are nearly coplanar, making a dihedral angle of 4.89 (8)degrees. An intramolecular N-H center dot center dot center dot O hydrogen bond occurs between the imino and methoxy groups. In the crystal, weak C-H center dot center dot center dot O hydrogen bonds link the molecules into supramolecular chains propagating along the a-axis direction. pi-pi stacking is observed between parallel benzene rings of neighbouring chains, the centroid-to-centroid distance being 3.6491 (10) angstrom. Three-dimensional Hirshfeld surface analyses and two-dimensional fingerprint plots have been used to analyse the intermolecular interactions present in the crystal.Öğe Crystal Structure of 3-Acetoxy-2-methyl-N-(4-nitrophenyl)benzamide(Japan Soc Analytical Chemistry, 2018) Kansiz, Sevgi; Cakmak, Sukriye; Dege, Necmi; Meral, Gungor; Kutuk, HalilThe structure of 3-acetoxy-2-methyl-N-(4-nitrophenyl)benzamide was determined by X-ray crystallography. The compound crystallized in a monoclinic system and it was characterized in the space group P2(1)/c with cell parameters a = 5.8658(3), b = 17.1661(10), c = 15.1938(7) angstrom, beta = 103.182(4)degrees, Z = 4, V = 1489.60(14) angstrom(3). The R1 [I > 2 sigma(I)] and wR2 (all data) values are 0.046 and 0.093, respectively, for all 2932 independent reflections. Intramolecular C3-H3 center dot center dot center dot O3 and intermolecular N2-H2 center dot center dot center dot O1, C5-H5 center dot center dot center dot O1 interactions were observed in the crystal lattice.Öğe Experimental and theoretical investigations on a furan-2-carboxamide-bearing thiazole: synthesis, molecular characterization by IR/NMR/XRD, electronic characterization by DFT, Hirshfeld surface analysis and biological activity(Int Union Crystallography, 2022) Cakmak, Sukriye; Kirca, Basak Kosar; Veyisoglu, Aysel; Yakan, Hasan; Ersanli, Cem Cuneyt; Kutuk, HalilA thiazole-based heterocyclic amide, namely, N-(thiazol-2-yl)furan-2-carbox-amide, C8H6N2O2S, was synthesized and investigated for its antimicrobial activity. The structure was characterized by elemental analysis and IR, H-1 NMR, and C-13 NMR spectroscopy. The molecular and electronic structures were investigated experimentally by single-crystal X-ray diffraction (XRD) and theoretically by density functional theory (DFT) modelling. The compound crystallized in the monoclinic space group P2(1)/n and the asymmetric unit contains two symmetrically independent molecules. Several noncovalent interactions were recorded by XRD and analysed with Hirshfeld surface analysis (HSA) calculations. Natural bond orbital, molecular electrostatic potential, second-order nonlinear optical and thermodynamic property analyses were also carried out using the DFT/B3LYP method. The title compound was evaluated for antimicrobial activity against eight microorganisms consisting of Gram-negative bacteria, Gram-positive bacteria and fungi. The compound showed good antimicrobial activity against the eight tested microorganisms. This suggests that the compound merits further study for potential pharmacological and medical applications.Öğe Inhibitory effects of sulfenimides on human and bovine carbonic anhydrase enzymes(Taylor & Francis Ltd, 2023) Yakan, Hasan; Bilir, Gurkan; Cakmak, Sukriye; Tas, Omer; Karakullukcu, Nalan Turkoz; Soydan, Ercan; Kutuk, HalilA series of sulfenimide derivatives (1a-i) were investigated as inhibitors of human (hCA-I, hCA-II) and bovine (bCA) carbonic anhydrase enzymes. The compounds were synthesised by the reaction of substituted thiophenols with phthalimide by means of an effective, simple and eco-friendly method and the structures were confirmed by IR, H-1 NMR, C-13 NMR, MS and elemental analysis. All derivatives except for the methyl derivative (1b) exhibited effective inhibitory action at low micromolar concentrations on human isoforms, but only four derivatives (1e, 1f, 1h, 1i) inhibited the bovine enzyme. The bromo derivative (1f) was found to be strongest inhibitor of all three enzymes with KI values of 0.023, 0.044 and 20.57 mu M for hCA-I, hCA-II and bCA, respectively. Results of our study will make valuable contributions to carbonic anhydrase inhibition studies for further investigations since inhibitors of this enzyme are important molecules for medicinal chemistry.Öğe Spectroscopic Properties and Preparation of Some 2,3-Dimethoxybenzamide Derivatives(Bentham Science Publ Ltd, 2016) Cakmak, Sukriye; Kutuk, Halil; Odabasoglu, Mustafa; Yakan, Hasan; Buyukgungor, OrhanIn this study, a series of substituted secondary amide compounds were synthesized starting from 2,3-dimethoxybenzoic acid and aniline derivatives. The structures of these synthesized compounds were determined using IR, H-1 NMR and C-13 NMR spectroscopy, X-ray diffraction and elemental analysis techniques. Background: Amides are important groups in organic compounds. Amides moieties are found in many natural products. We now report a complementary study of the amide derivatives and the structures of these synthesized compounds were determined using IR, H-1 NMR and C-13 NMR spectroscopy, X- ray diffraction and elemental analysis techniques. Methods: Substituted secondary amides were prepared from the corresponding 2,3-dimethoxybenzoic acid. This involved reaction of 2,3-dimethoxybenzoyl chloride with the appropriate aniline derivatives in the presence of THF to give substituted secondary amides. Results: A summary of crystallographic data, experimental details, and refinement results for compounds are given. Conclusion: In this study a simple, yet effective method was used for the synthesis of some benzamides from acyl chlorides with aniline and its derivatives in the presence of triethylamine. All the products were obtained with moderate-good yields.Öğe Synthesis and characterization of 3-acetoxy-2-methyl-N-(phenyl) benzamide and 3-acetoxy-2-methyl-N-(4-methylphenyl)benzamide(Elsevier, 2018) Kirca, Basak Kosar; Cakmak, Sukriye; Kutuk, Halil; Odabasoglu, Mustafa; Buyukgungor, OrhanThis study treats about two successfully synthesized secondary amide compounds 3-Acetoxy-2-methyl-N-(phenyl)benzamide, I and 3-Acetoxy-2-methyl-N-(4-methylphenyl)benzamide, II. Compounds were characterized by FTIR, H-1 NMR, C-13 NMR and X-ray single crystal diffraction analysis techniques. Single crystal X-ray diffraction analyses show that while I crystallized in the orthorhombic system with space group Pbca, II crystallized in the triclinic system with space group P-1 and the asymmetric unit of II consists of two crystallographically independent molecules. Lattice constants are a = 7.9713 (3) angstrom, b= 9.5059 (3) angstrom, c = 37.1762 (2) angstrom, z = 8 for I and a = 7.5579 (8) angstrom, b = 8.8601 (8) angstrom, c = 23.363 (3) angstrom, alpha = 97.011 (9), beta = 96.932 (9), gamma = 90.051 (8), Z = 4 for II. Crystallographic studies also show that the supramolecular structures were stabilized by intramolecular, intermolecular hydrogen bonds and C-H center dot center dot center dot pi interactions for both compounds. Characteristic amide bonds were observed in IR and NMR spectra. (C) 2017 Published by Elsevier B.V.Öğe Synthesis of some symmetric disulfides from thiophthalimides and amines under microwave irradiation(World Research Association, 2018) Yakan, Hasan; Karakullukcu, Nalan Turkoz; Cakmak, Sukriye; Kutuk, HalilSome symmetric disulfides have been astonishingly prepared from thiophthalimides (sulfenimides) and amines in the presence of 2-ethoxyethanol (β-ee, neat) at microwave irradiation under free catalyst and ligand. The products were obtained in good to excellent yields ranging from 62% to 92%. When only thiophthalimides were exposed to microwave irradiation, disulfides were not obtained. Also, disulfides were not obtained from thiophthalimides in the presence of 2-ethoxyethanol (neat) under microwave irradiation. We compared the microwave-assisted synthesis method with the classical method. The products obtained were purified with chromatographic method and the analysis of them was performed with IR, 1H NMR, 13C NMR spectroscopic and elemental methods. © 2018 World Research Association. All rights reserved.Öğe Synthesis, characterization, antioxidant, and antibacterial activities of new 2,3-dimethoxy and 3-acetoxy-2-methyl benzamides(Springer, 2020) Yakan, Hasan; Cakmak, Sukriye; Kutuk, Halil; Yenigun, Semiha; Ozen, TevfikWe performed a series of novel benzamide compounds which were synthesized starting from 2,3-dimethoxybenzoic acid or 3-acetoxy-2-methylbenzoic acid and amine derivatives. All the obtained products were purified, and the analysis of these products was determined with IR, H-1 NMR, C-13 NMR spectroscopic, and elemental methods. The in vitro antioxidant activity of all the compounds was determined by total antioxidant, free radical scavenging, and metal chelating activity. Some of synthesized compounds showed more effective total antioxidant, free radical scavenging, and metal chelating activity compared with standards. One of the benzamide compounds has been shown to exhibit effective metal chelate activity. The new compounds were determined in vitro antibacterial activity against three gram-positive bacteria and three gram-negative bacteria and compared with two control drugs. Thus, by conducting in vivo biochemical tests of effective amides, researches can be carried out in different fields of application. Graphic abstract We performed a series of novel benzamide compounds which were synthesized, and the analysis of these products was determined with IR, H-1 NMR, C-13 NMR spectroscopic, and elemental methods. The in vitro antioxidant activity of all the compounds was determined by total antioxidant, free radical scavenging, and metal chelating activity. All the compounds were tested for their in vitro growth inhibitory activity against different bacteria.Öğe Synthesis, crystal structure, spectroscopic features and Hirshfeld surfaces of 2-methyl-3-[(2-methylphenyl)carbamoyl]phenyl acetate(Int Union Crystallography, 2019) Yaman, Mavise; Cakmak, Sukriye; Dege, Necmi; Odabasoglu, Mustafa; Pavlenko, Vadim A.; Kutuk, HalilThe title compound, C17H17NO3, was synthesized, characterized by IR spectroscopy and its crystal structure was determined from single-crystal diffraction data. The asymmetric unit contains two molecules, which adopt different conformations. In one molecule, the acetoxy and the terminal 2-methylphenyl groups are positioned on opposite sides of the plane formed by the central benzene ring, whereas in the other molecule they lie on the same side of this plane. In the crystal, the molecules are linked through strong N-H center dot center dot center dot O hydrogen bonds into chains along [010]. Hirshfeld surface analysis and fingerprint plots were used to investigate the intermolecular interactions in the solid state.Öğe Two new benzamides: Synthesis, spectroscopic characterization, X-ray diffraction, and electronic structure analyses(Elsevier, 2020) Kirca, Basak Kosar; Cakmak, Sukriye; Yakan, Hasan; Odabasoglu, Mustafa; Buyukgungor, Orhan; Kutuk, HalilThis work includes the syntheses, molecular and electronic structure analyses of two novel secondary amide compounds 3-acetoxy-2-methyl-N-(2-methoxyphenyl)benzamide, 1 and 3-acetoxy-2-methyl-N-(3-methylphenyl)benzamide, 2. The title compounds were characterized by X-ray single crystal diffraction, FT-IR, H-1 NMR and (CNMR)-C-13-N- techniques and quantum chemical calculations were used for the investigations on electronic structure. X-ray diffraction analyses show that both compounds 1 and 2 crystallized in the triclinic system with space group P-1. While the characteristic amide bands were observed in IR and NMR spectra, crystallographic studies indicate that the supramolecular structures were stabilized by intramolecular and intermolecular hydrogen bonds and C-H center dot center dot center dot pi interactions for both compounds. Beside the experimental studies, natural bond orbital and molecular electrostatic potential analyses were carried out to understand the intramolecular charge transfers and hydrogen bonding behaviors of compounds. (C) 2019 Elsevier B.V. All rights reserved.
