Browsing by Author "Akkurt M."

Now showing 1 - 20 of 30

1-[4-(4-Chlorophenyl)piperazin-1-yl]-3-(6-oxo-3,4-diphenyl-1, 6-dihydropyridazin-1-yl)propan-1-one
(2012-09-01) Aydn A.; Akkurt M.; Doǧruer D.S.; Büyükgüngör O.
In the title compound, C29H27ClN4O 2, the six-membered ring of the pyridazine group is nearly planar [maximum deviation = -0.062 (2) Å] and its mean plane makes dihedral angles of 43.05 (9), 44.71 (10) and 72.57 (9)°, respectively, with the two phenyl and benzene rings. The piperazine ring has a chair conformation and its mean plane is almost perpendicular to the attached benzene ring, with a dihedral angle of 83.20 (16)°. In the crystal, molecules are linked via two pairs of C - H⋯O interactions, which result in the formation of chains propagating along [101̄]. Neighbouring chains are linked via C - H⋯π interactions.
2-(6-Benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid
(2010-01-22) Aydn A.; Akkurt M.; Önkol T.; Büyükgüngör O.; Şahin M.F.
In the title compound, C16H11NO4S, the nine-membered fused ring is nearly planar, with maximum deviations from the mean plane of-0.022 (1) Å for the N atom and 0.011 (1) Å for the S atom, and makes a dihedral angle of 53.56 (7)° with the phenyl ring. The crystal structure is stabilized by O-H⋯O and C-H⋯O hydrogen-bonding inter-actions.
2-(6-Oxo-3,4-diphenyl-1,6-dihydro-pyridazin-1-yl)acetic acid
(2007-11-09) Aydin A.; Doǧruer D.; Akkurt M.; Büyükgüngör O.
In the title compound, C18H14N2O3, the pyridazine ring makes dihedral angles of 72.73 (11) and 49.97 (10)° with the two phenyl rings. The dihedral angle between the two phenyl rings is 52.42 (12)°. The crystal structure is stabilized by inter-molecular O - H⋯O and C - H⋯O hydrogen-bonding inter-actions. © International Union of Crystallography 2007.
2-[2-(4-Benzyl-piperazin-1-ylcarbon-yl)eth-yl]-5,6-diphenyl-pyridazin-3(2H) -one
(2008-12-12) Aydn A.; Doruer D.S.; Akkurt M.; Büyükgüngör O.
The title compound, C30H30N4O2, has a non-planar conformation, the dihedral angles formed by the pyridazinone ring plane and the three phenyl rings being 54.61 (7), 51.10 (7) and 59.53 (8)°. The piperazine ring adopts a chair conformation. Inter- and intra-molecular C - H⋯O contacts are found in the crystal structure and these consolidate the three-dimensional packing.
2-{2-[4-(4-Fluoro-phenyl)piperazin-1-yl]-2-oxoethyl}-6-(morpholin-4-yl) -4-phenyl-pyridazin-3(2H)-one
(2011-03-01) Aydin A.; Şüküroǧlu M.; Akkurt M.; Büyükgüngör O.
In the title compound, C26H28FN5O 3, the morpholine ring adopts a chair conformation. The piperazine ring is puckered [QT = 0.5437 (15) Å, θ = 8.89 (15) and φ = 357.2 (11)°]. The 1,6-dihydropyridazine ring makes dihedral angles of 28.03 (7) and 77.46 (7)° with the phenyl and benzene rings, respectively. In the crystal, molecules are linked along the c axis by C - H⋯O interactions and are flattened parallel to the ac plane. C - H⋯π interactions also contribute to the stability of the structure.
3-(4-Chloro-benzo-yl)-4-(4-chloro-phen-yl)-1-phenethyl-piperidin-4-ol
(2011-06-01) Aydin A.; Akkurt M.; Mete E.; Sahin E.; Gul H.
In the title compound, C26H25Cl2NO 2, the piperidine ring adopts a chair conformation with a cis configuration of the carbonyl and hy-droxy substituents. The dihedral angle between the aromatic rings of the chloro-benzene groups is 24.3 (2)°. The phenyl ring forms dihedral angles of 59.4 (3) and 44.1 (3)° with the benzene rings. In the crystal, mol-ecules are linked by inter-molecular O - H⋯N and C - H⋯O hydrogen bonds and C - H⋯π inter-actions into layers parallel to the bc plane.
3-({4-[(2-Methylbenzylidene)amino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl} methyl)-1,3-benzoxazol-2(3H)-one
(2013-02-01) Aydn A.; Hekimoǧlu N.; Akkurt M.; Önkol T.; Çiçekli S.U.; Büyükgüngör O.
In the title compound, C18H15N5O2S, a weak intramolecular C - H⋯S hydrogen bond results in a small dihedral angle of 3.71 (9)° between the methylphenyl 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 molecules into chains along [001], and weak C - H⋯N hydrogen bonds and π-π interactions between the five- and six-membered rings [centroid-centroid distances = 3.5074 (11) and 3.616 (1) Å] consolidate the crystal packing.
3-[6-(2-Chlorobenzoyl)-2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl] propanenitrile
(2006-12-01) Aydin A.; Akkurt M.; Önkol T.; Büyükgüngör O.
The title compound, C17H11ClN2O 2S, crystallizes with two crystallographically independent molecules in the asymmetric unit. In the molecular structure, there are intramolecular weak C-H⋯O hydrogen bonds, which consolidate the molecular conformation. © 2006 International Union of Crystallography All rights reserved.
3-Anilinomethyl-5-chloro-1,3 - Benzoxazol-2(3H)-one
(2012-05-01) Aydin A.; Soyer Z.; Akkurt M.; Büyükgüngör O.
In the title compound, C14H11ClN2O 2, the 2,3-dihydro-1,3-benzoxazole ring system is essentially planar [maximum deviation = 0.009 (2) Å] and makes a dihedral angle of 79.15 (7)°with the phenyl ring. Inter-molecular N - H⋯O and weak C - H⋯Cl hydrogen bonds occur in the crystal structure. © Aydn et al. 2012.
4-[(2E)-2-(4-Chlorobenzylidene)hydrazinylidene]-1-methyl-1, 4-dihydro-pyridine monohydrate
(2010-06-11) Aydn A.; Akkurt M.; Alptüzün V.; Büyükgüngör O.; Holzgrabe U.; Radacki K.
In the title compound, C13H12ClN3· H2O, the organic mol-ecule is almost planar, with a dihedral angle of 3.22 (10)° between the benzene and pyridine rings. The crystal structure is stabilized by O - H⋯N and C - H⋯O hydrogen bonding and π-π stacking inter-actions [centroid-centroid distances = 3.630 (1) and 3.701 (1) Å].
Crystal structure and Hirshfeld surface analysis of 1-(2,4-dichlorobenzyl)-5-methyl- N -(thiophene-2-sulfonyl)-1 H -pyrazole-3-carboxamide
(2018-01-01) Aydin A.; Akkurt M.; Gur Z.T.; Banoǧlu E.
In the title compound, C16 H13 Cl2 N3 O3 S2, the thiophene 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 dichlorobenzene group is also disordered over two sets of sites with the same occupancy ratio. The molecular conformation is stabilized by intramolecular C - H...Cl and C - H...N hydrogen bonds, forming rings with graph-set notation S(5). In the crystal, pairs of molecules are linked by N - H...O and C - H...O hydrogen bonds, forming inversion dimers with graph-set notation R 2 2 (8) and R 1 2 (11), which are connected by C - H...O hydrogen-bonding interactions into ribbons parallel to (100). The ribbons are further connected into a three-dimensional network by C - H...π interactions and π-π stacking interactions between benzene and thiophene 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 quantify the supramolecular interactions.
Crystal Structure and Hirshfeld Surface Analysis of 1-(4-Chlorophenyl)-5-{4-[(2-methylphenyl)methoxy]phenyl}-1H-Pyrazole
(2021-01-01) Aydin A.; Akkurt M.; Turanli S.; Banoglu E.; Ozcelik N.
The aim of the study is to explore the crystal structure and performe Hirshfeld surface analysis of l-(4-chlorophenyl)-5-{4-[(2-methylphenyl)methoxy]phenyl}-1H-pyrazole. In the title compound, C23H19C1N2O, the 4-chlorophenyl, 2-methylphenyl and benzene rings are oriented with dihedral angles of 71.22(10), 31.82(9) and 59.76(9)°, respectively, with respect to the pyrazole ring. Pairs of molecules are linked by intermolecular C-H⋯O hydrogen contacts with R22(8) ring motifs forming sheets lying parallel to (100). Furthermore C-H⋯π interactions also contribute to stabilizing the molecular packing. A Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions which indicate that the most important contributions for the crystal packing are from H⋯H (42.5%) and H⋯C/C⋯H (35%) and H⋯Cl/Cl⋯H (12%) interactions.
Crystal structure and Hirshfeld surface analysis of 2-[(1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
(2019-10-01) Aydin A.; Celikesir S.; Akkurt M.; Saylam M.; Pabuccuoglu V.
In the title compound, C16H14N2O3S, the 1,3-benzoxazole ring system is essentially planar (r.m.s deviation = 0.004Å) and makes a dihedral angle of 66.16(17)° with the benzene ring of the methoxyphenyl group. Two intramolecular N - H⋯O and N - H⋯N hydrogen bonds occur, forming S(5) and S(7) ring motifs, respectively. In the crystal, pairs of C - H⋯O hydrogen bonds link the molecules into inversion dimers with R 2 2(14) ring motifs, stacked along the b-axis direction. The inversion dimers are linked by C - H⋯π and π-π-stacking interactions [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%) interactions.
Crystal structure and Hirshfeld surface analysis of 4-(4-chlorophenyl)-5-methyl-3-{4-[(2-methylphenyl)methoxy]phenyl}-1,2-oxazole
(2021-04-01) Aydin A.; Akkurt M.; Turanli S.; Lengerli D.; Banoglu E.; Ozcelik N.D.
In the title compound, C24H20ClNO2, the mean planes of 4-chlorophenyl, 2-methylphenyl and phenylene 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, molecules are linked by intermolecular C-H⋯N, C-H⋯Cl, C-H⋯π contacts and π-π stacking interactions between the phenylene 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%) interactions.
Crystal structure and theoretical study of (2E)-1-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-3-(thiophen-2-yl)prop-2-en-1-one
(2018-01-01) Yesilyurt F.; Aydin A.; Gul H.; Akkurt M.; Ozcelik N.
In the title compound, C18H19NO3S, the morpholine ring adopts a chair conformation. The thiophene 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 molecular conformation is stabilized by an O - H⋯N hydrogen bond. In the crystal, molecules are connected through C - H⋯O hydrogen bonds, forming wave-like layers parallel to the ab plane, which are further linked into a three-dimensional network by C - H⋯π interactions involving the benzene rings and the methylene H atoms of the morpholine rings.
Crystal structure and theoretical study of N, N -bis[(5-chloro-2-oxo-2,3-dihydrobenzo[ d ]oxazol-3-yl)methyl]-2-phenylethanamine
(2018-01-01) Aydin A.; Soyer Z.; Akkurt M.; Büyükgüngör O.
In the molecular structure of the title compound, C24 H19 Cl2 N3 O4, the three C atoms of the central N,N-dimethylmethanamine moiety are bonded to the N atoms of the two 5-chloro-1,3-benzoxazol-2(3H)-one groups and to the methyl C atom of the methylbenzene group. One of the nine-membered 2,3-dihydro-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-dihydro-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 interactions [centroid-to-centroid distances = 3.5788 (19) Å, slippage = 0.438 and 3.7773 (16) Å, and slippage = 0.716 Å].
Crystal Structure and Vibrational Spectra of 3-Chloro-4-Phenyl-6-(Morpholine-4-yl)-Pyridazine by Hartree-Fock and Density Functional Methods
(2015-01-02) Aydin A.; Arslan H.; Şüküroʇlu M.; Akkurt M.; Büyükgüngör O.
The title compound, 3-chloro-4-phenyl-6-(morpholine-4-yl)-pyridazine (I), was prepared and characterized using elemental analysis and FT-IR and 1H NMR spectroscopy studies. The crystal and molecular structure of the title compound was determined from single-crystal X-ray diffraction data. It crystallizes in the orthorhombic space group P212121, Z = 8 with a = 7.5743 (3) Å, b = 14.8922 (8) Å, c = 23.3472 (9) Å, V = 2633.5 (2) Å3, and Dx = 1.391 Mg/m3. The title compound, C14H14ClN3O, crystallizes with two independent molecules A and B in the asymmetric unit, wherein the morpholine ring adopts a distorted chair conformation. The 1,6-dihydropyridazine ring creates dihedral angles of 47.0(3)° (in molecule A) and 47.9(2)° (in molecule B) with the phenyl ring, respectively. The crystal studied was an inversion twin with a 0.56(12):0.44(12) domain ratio. The molecular structure, vibrational frequencies, and intensities of the title compound were calculated using Hartree-Fock and density functional theory methods (BLYP, B3LYP, B3PW91, and mPW1PW91) using the 6-31G(d,p) basis set. The calculated geometric parameters were compared to the corresponding single crystal X-ray structure of the title compound. Comparison of the theoretical and experimental geometries of the title compound show that the X-ray parameters are in good agreement with the optimized molecular structure of the title compound. In addition, the harmonic vibrations computed for this compound using the B3LYP/6-31G(d,p) method are in good agreement with the observed vibrational spectral data. Theoretical vibrational spectra of the title compound were interpreted using PEDs and the VEDA 4 program. The superior performance of these investigated methods was calculated using the PAVF 1.0 program. © 2015
Crystal structure of (E)-2-({4-hydroxy-5-methoxy-3-[(4-methyl-1-piperazinyl)methyl]phenyl} methylidene)-1-indanone, C23H26N2O3
(2017-01-01) Tugrak M.; Aydin A.; Gul H.; Sahin E.; Akkurt M.
C23H26N2O3, triclinic, P1 (No. 2), a = 10.6646(19) Å, b = 10.7784(17) Å, c = 11.150(2) Å, α = 67.787(7)°, β = 64.309(7)°, γ = 64.271(7)°, V = 1011.6(3) Å3, Z = 2, Rgt(F) = 0.0502, wRref(F2) = 0.1481, T = 293 K.
Crystal structure of 1-{4-hydroxy-3-[(pyrrolidin-1-yl)methyl]phenyl}-3-phenylprop-2-en-1-one
(2016-05-01) Aydin A.; Akkurt M.; Gul H.; Yerdelen K.; Celik R.
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 molecular conformation is stabilized by an intramolecular O - H⋯N hydrogen bond, which closes an S(6) ring. A weak C - H⋯π interaction is observed in the crystal.
Crystal structure of 3-(p-bromobenzoyl)-4-(p-bromophenyl)-1-isopropyl-4- piperidinol hydrochloride, C21H24Br2ClNO 2
(2013-10-25) Aydin A.; Akkurt M.; Gul H.; Mete E.; Sahin E.
(Equation presentation) (Table presentation) Source of material Themixture of suitable ketone, paraformaldehyde and isopropylamine hydrochloride in 2:2:1 mol ratios was stirred and heated without solvent in an oil bath. Mono Mannich base, namely 1-pbromophenyl- 3-isopropylamino-1-propanone hydrochloride, and a piperidinol type compound, namely 3-(p-bromobenzoyl)- 4-(p-bromophenyl)-1- isopropylamino-4-piperidinol hydrochloride were produced in the reaction medium at the same time. Corresponding mono Mannich base of the title compound produced in the reactionmedium was removed from the reactionmedium to obtain the title compound. Solution of NaOH (5%) was added on residue. Reaction content was stirred at water bath at 313 K. Stirring was continued for 48 h observing the solidification of oily residue. Purification by crystallization from chloroform-hexane gave a white solid, yield 14 %, m.p. 485-487 K). Although solution of NaOH %5 was used, the elemental analysis result suggested that the salt with N-protonation was obtained. This information was confirmed by X Ray study. [Yield: 14 %, m.p.: 485-487 K]. 1H NMR (400 MHz, CDCl3, ppm) δ 1.44 (d, J = 6.6 Hz, 3H), 1.53 (d, J = 6.6 Hz, 3H), 1.94 (br d, J = 14.3 Hz, 1H), 2.84-2.91 (m, 1H), 3.31-3.51 (m, 5H), 5.01 (d, J = 2.6 Hz, 1H, OH), 5.78 (dd, J = 12.1, 3.7 Hz, 1H), 7.36 (d, J = 8.4 Hz, 2H), 7.43 (d, J = 8.4 Hz, 2H), 7.61 (d, J = 8.4 Hz, 2H), 8.02 (d, J = 8.4 Hz, 2H); 13C NMR (100 MHz, CDCl3, ppm) δ 16.3, 17.6, 36.4, 43.7, 46.1, 47.7, 58.5, 72.2, 122.0, 126.6, 130.9, 131.3, 132.0, 132.3, 133.0, 143.2, 201.2; MS (EI) m/z: 482.4; IR (KBr,cm-1): 1675 (CO). Calcd. for C21H24Br2ClNO2 (517.68): C, 48.72; H, 4.67; N, 2.71. Found: C, 48.74; H, 4.70; N, 2.83. (Table presentation) Discussion The piperidinium ring (N1/C4-C8), (Fig.1), adopts a chair conformation with the puckering parameters [1] of QT = 0.593(4) Å, θ = 174.4(4)°, φ = 179(4)°. The dihedral angle between the benzene rings (C9-C14 and C16-C21) is 61.4(2)°. The O1-C15-C7-C6, O2-C6-C7-C15, C1-C2-N1-C8 and C3-C2-N1-C8 torsion angles are -74.3(5), -56.0(5), 159.8(4) and -74.4(5)°, respectively. The Br-C1 bond lengths are 1885(5) and 1.895(5) Å and the C6-O2 bond length is 1.429(5) Å. The C11-C12-Br1 and C9-C6-O2 bond angles are 119.2(4)° and 107.7(3)°, respectively. The values are in agreement with those in [2] (1.904(2) Å, 1.416(2) Å and 119.66(14)°, 105.76(14)°), respectively. An intramolecular O-H...O hydrogen bond forms a pseudo six-membered ring with S(6) ring motif [3]. The chloride counter anion is connected to the protonated nitrogen atom by a medium strong hydrogen bond. (Table presentation).