Browsing by Author "Akkurt, Mehmet"

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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.
Crystal structure and Hirshfeld surface analysis of 1-(2,4-di-chloro-benz-yl)-5-methyl--(thio-phene-2-sulfon-yl)-1-pyrazole-3-carboxamide.
(2018-05-01T00:00:00Z) Aydin, Abdullah; Akkurt, Mehmet; Gur, Zehra Tugce; Banoğlu, Erden
In the title compound, CHClNOS, the thio-phene ring is disordered in a 0.762 (3):0.238 (3) ratio by an approximate 180° rotation of the ring around the S-C bond linking the ring to the sulfonyl unit. The di-chloro-benzene group is also disordered over two sets of sites with the same occupancy ratio. The mol-ecular conformation is stabilized by intra-molecular C-H⋯Cl and C-H⋯N hydrogen bonds, forming rings with graph-set notation (5). In the crystal, pairs of mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds, forming inversion dimers with graph-set notation (8) and (11), which are connected by C-H⋯O hydrogen-bonding inter-actions into ribbons parallel to (100). The ribbons are further connected into a three-dimensional network by C-H⋯π inter-actions and π-π stacking inter-actions between benzene and thio-phene rings, with centroid-to-centroid distances of 3.865 (2), 3.867 (7) and 3.853 (2) Å. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.
Crystal structure and Hirshfeld surface analysis of 2-[(1,3-benzoxazol-2-yl)sulfan-yl]--(2-meth-oxy-phen-yl)acetamide.
(2019-10-01T00:00:00Z) Aydin, Abdullah; Celikesir, Sevim Turktekin; Akkurt, Mehmet; Saylam, Merve; Pabuccuoglu, Varol
In the title compound, CHNOS, the 1,3-benzoxazole ring system is essentially planar (r.m.s deviation = 0.004 Å) and makes a dihedral angle of 66.16 (17)° with the benzene ring of the meth-oxy-phenyl group. Two intra-molecular N-H⋯O and N-H⋯N hydrogen bonds occur, forming (5) and (7) ring motifs, respectively. In the crystal, pairs of C-H⋯O hydrogen bonds link the mol-ecules into inversion dimers with (14) ring motifs, stacked along the -axis direction. The inversion dimers are linked by C-H⋯π and π-π-stacking inter-actions [centroid-to-centroid distances = 3.631 (2) and 3.631 (2) Å], forming a three-dimensional network. Two-dimensional fingerprint plots associated with the Hirshfeld surface show that the largest contributions to the crystal packing come from H⋯H (39.3%), C⋯H/H⋯C (18.0%), O⋯H/H⋯O (15.6) and S⋯H/H⋯S (10.2%) inter-actions.
Crystal structure and Hirshfeld surface analysis of 4-(4-chloro-phen-yl)-5-methyl-3-{4-[(2-methyl-phen-yl)meth-oxy]phen-yl}-1,2-oxazole.
(2021-04-01T00:00:00Z) Aydin, Abdullah; Akkurt, Mehmet; Turanli, Sumeyye; Lengerli, Deniz; Banoglu, Erden; Ozcelik, Nefise Dilek
In the title compound, CHClNO, the mean planes of 4-chloro-phenyl, 2-methyl-phenyl and phenyl-ene rings make dihedral angles of 62.8 (2), 65.1 (3) and 15.1 (2)°, respectively, with the 5-methyl-1,2-oxazole ring. In the crystal, mol-ecules are linked by inter-molecular C-H⋯N, C-H⋯Cl, C-H⋯π contacts and π-π stacking inter-actions between the phenyl-ene groups. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (48.7%), H⋯C/C⋯H (22.2%), Cl⋯H/H⋯Cl (8.8%), H⋯O/O⋯H (8.2%) and H⋯N/N⋯H (5.1%) inter-actions.
Crystal structure and theoretical study of (2)-1-[4-hy-droxy-3-(morpholin-4-ylmeth-yl)phen-yl]-3-(thio-phen-2-yl)prop-2-en-1-one.
(2018-07-01T00:00:00Z) Yesilyurt, Fatma; Aydin, Abdullah; Gul, Halise Inci; Akkurt, Mehmet; Ozcelik, Nefise Dilek
In the title compound, CHNOS, the morpholine ring adopts a chair conformation. The thio-phene ring forms dihedral angles of 26.04 (9) and 74.07 (10)° with the benzene ring and the mean plane of the morpholine ring, respectively. The mol-ecular conformation is stabilized by an O-H⋯N hydrogen bond. In the crystal, mol-ecules are connected through C-H⋯O hydrogen bonds, forming wave-like layers parallel to the plane, which are further linked into a three-dimensional network by C-H⋯π inter-actions involving the benzene rings and the methyl-ene H atoms of the morpholine rings.
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 1-{4-hy-droxy-3-[(pyrrolidin-1-yl)meth-yl]phen-yl}-3-phenyl-prop-2-en-1-one.
(2016-05-01T00:00:00Z) Aydın, Abdullah; Akkurt, Mehmet; Gul, Halise Inci; Yerdelen, Kadir Ozden; Celik, Raziye Catak
In the title compound, C20H21NO2, the pyrrolidine ring adopts an envelope conformation with the N atom at the flap position. The central benzene ring makes dihedral angles of 21.39 (10) and 80.10 (15)° with the phenyl ring and the mean plane of the pyrrolidine ring, respectively. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯N hydrogen bond, which closes an S(6) ring. A weak C-H⋯π inter-action is observed in the crystal.
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.