Browsing by Author "Büyükgüngör, Orhan"

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3-({4-[(2-Methyl-benzyl-idene)amino]-5-sulfanyl-idene-1H-1,2,4-triazol-3-yl}meth-yl)-1,3-benzoxazol-2(3H)-one.
(2013-02-01T00:00:00Z) Aydın, Abdullah; Hekimoğlu, Nuray; Akkurt, Mehmet; Onkol, Tijen; Ciçekli, Sölen Urlu; Büyükgüngör, Orhan
In the title compound, C(18)H(15)N(5)O(2)S, a weak intra-molecular C-H⋯S hydrogen bond results in a small dihedral angle of 3.71 (9)° between the methyl-phenyl and triazole rings, which, in turn, form dihedral angles of 80.09 (8) and 77.32 (8)°, respectively, with the benzoxazolone mean plane. In the crystal, N-H⋯O hydrogen bonds link mol-ecules into chains along [001], and weak C-H⋯N hydrogen bonds and π-π inter-actions between the five- and six-membered rings [centroid-centroid distances = 3.5074 (11) and 3.616 (1) Å] consolidate the crystal packing.
Analysis of tautomeric equilibrium in (E)-4,6-dibromo-2-[(4-fluorophenylimino)methyl]-3-methoxyphenol compound.
(2015-12-05T00:00:00Z) Kaştaş, Çiğdem Albayrak; Kaştaş, Gökhan; Gür, Mahmut; Muğlu, Halit; Büyükgüngör, Orhan
In this study, the tautomeric equilibrium between the phenol-imine and keto-amine structural forms of (E)-4,6-dibromo-2-[(4-fluorophenylimino)methyl]-3-methoxyphenol compound has been investigated with experimental (XRD, UV-vis and NMR) and theoretical (DFT and TD-DFT) methods. The results clearly show that structural preference of the compound is definitely depended on its state. Namely, the compound exists in phenol-imine form in the solid state while one or both of these forms can be seen in solvent media. For example, the compound prefers phenol-imine form in benzene while both forms exist in EtOH and DMSO solvents. Coexistence of two forms has been quantified with NMR studies, giving a ratio of 11:9 for phenol and keto structures of the compound in acetone-d6 solvent.
Crystal structure and theoretical study of ,-bis-[(5-chloro-2-oxo-2,3-di-hydro-benzo[]oxazol-3-yl)meth-yl]-2-phenyl-ethanamine.
(2018-05-01T00:00:00Z) Aydın, Abdullah; Soyer, Zeynep; Akkurt, Mehmet; Büyükgüngör, Orhan
In the mol-ecular structure of the title compound, CHClNO, the three C atoms of the central ,-di-methyl-methanamine moiety are bonded to the N atoms of the two 5-chloro-1,3-benzoxazol-2(3)-one groups and to the methyl C atom of the methyl-benzene group. One of the nine-membered 2,3-di-hydro-1,3-benzoxazole rings and the phenyl ring are almost parallel to each other, making a dihedral angle of 5.30 (18)°, but they are almost normal to the mean plane of the other nine-membered 2,3-di-hydro-1,3-benzoxazole ring, subtending dihedral angles of 89.29 (16) and 85.41 (18)°, respectively. The crystal structure features C-H⋯O hydrogen bonds and π-π stacking inter-actions [centroid-to-centroid distances = 3.5788 (19) Å, slippage = 0.438 and 3.7773 (16) Å, and slippage = 0.716 Å].
Crystal structure of 4-(4-chloro-phen-yl)-6-(morpholin-4-yl)pyridazin-3(2H)-one.
(2015-08-01T00:00:00Z) Aydın, Abdullah; Akkurt, Mehmet; Şüküroğlu, Murat; Büyükgüngör, Orhan
In the title compound, C14H14ClN3O2, the morpholine ring adopts a chair conformation, with the exocyclic N-C bond in an equatorial orientation. The 1,6-di-hydro-pyridazine ring is essentially planar, with a maximum deviation of 0.014 (1) Å, and forms a dihedral angle of 40.16 (7)° with the plane of the benzene ring. In the crystal, pairs of centrosymmetrically related mol-ecules are linked into dimers via N-H⋯O hydrogen bonds, forming R 2 (2)(8) ring motifs. The dimers are connected via C-H⋯O and C-H⋯Cl hydrogen bonds, forming a three-dimensional network. Aromatic π-π stacking inter-actions [centroid-centroid distance = 3.6665 (9) Å] are also observed. Semi-empirical mol-ecular orbital calculations were carried out using the AM1 method. The calculated dihedral angles between the pyridizine and benzene rings and between the pyridizine and morpholine (all atoms) rings are 34.49 and 76.96°, respectively·The corresponding values obtained from the X-ray structure determination are 40.16 (7) and 12.97 (9)°, respectively. The morpholine ring of the title compound in the calculated gas-phase seems to have a quite different orientation compared to that indicated by the X-ray structure determination.