Erbil Ağar

Ondokuz Mayıs Üniversitesi, Djanik, Samsun, Turkey

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Publications (146)58.54 Total impact

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    ABSTRACT: In the title compound, C13H12N2O2S, the dihedral angle between the benzene and thio­phene rings is 36.72 (8)°. An inter­molecular C—H⋯π inter­action contributes to the stability of the crystal structure.
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    ABSTRACT: The title mol-ecule, C(12)H(10)N(2)O(3)S, is nonplanar with an inter-planar angle of 33.44 (7)° between the benzene and thio-phene rings. In the crystal there exist only weak inter-molecular C-H⋯O inter-actions, π-π inter-actions between the benzene rings [centroid-centroid distance = 3.7465 (14) Å] and X-Y⋯π inter-actions to the thio-phene and benzene rings [N⋯centroid distances = 3.718 (3) and 3.355 (3) Å, respectively]. Inter-molecular C-H⋯O inter-actions link the mol-ecules into chains parallel to the a axis.
    Acta Crystallographica Section E Structure Reports Online 10/2012; 68(Pt 10):o3026. · 0.35 Impact Factor
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    ABSTRACT: In the title Schiff-base type compound, C(18)H(13)N(3)O(5), the central furan ring makes dihedral angles of 12.80 (7) and 51.43 (4)° with the terminal benzene rings. The dihedral angle between the benzene rings is 45.43 (3)°. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into layers parallel to (010). In addition, there are π-π stacking inter-actions within the layer [centroid-centroid distance = 3.584 (1) Å] and between the layers [centroid-centroid distance 3.751 (1) Å].
    Acta Crystallographica Section E Structure Reports Online 09/2012; 68(Pt 9):o2630. · 0.35 Impact Factor
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    T. Akbal, E. Ağar, A. Erdönmez
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    ABSTRACT: In the title compound, C12H10N2O3S, the dihedral angle between the benzene and thio­phene rings is 43.17 (4)°. The crystal structure is devoid of any hydrogen-bonding inter­actions. However, π–π inter­actions between the benzene and thio­phene rings [distance between ring centroids = 3.6850 (11) Å] stack the mol­ecules along the a axis. The absolute structure could not be determined as the crystal studied was a racemic twin with a BASF parameter of 0.31 (6).
    Acta Crystallographica Section E Structure Reports Online 08/2012; 68(9). · 0.35 Impact Factor
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    ABSTRACT: The title compound, C(23)H(16)N(2)OS, is not planar, the phenyl ring of the benzoyl group making a dihedral of 77.61 (7)° with the benzothio-phene system ring. The benzothio-phene system and the remaining phenyl ring make an angle of 12.71 (13)°. The conformation around the imine functions is E for the C=N bond towards the benzothio-phene system and Z for the C=N bond towards the benzoyl group. The packing of the mol-ecules shows C-H⋯π inter-actions. A weak intramolecular C-H⋯N bond also occurs.
    Acta Crystallographica Section E Structure Reports Online 08/2012; 68(Pt 8):o2579-80. · 0.35 Impact Factor
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    ABSTRACT: In the crystal structure of the title compound, C(12)H(10)N(2)O(2)S, the benzene and the 2-nitro-thio-phene rings make a dihedral angle of 7.47 (12)°. The dihedral angle between the nitro group and the attached ring is 1.9 (6)°.
    Acta Crystallographica Section E Structure Reports Online 07/2012; 68(Pt 7):o2116. · 0.35 Impact Factor
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    ABSTRACT: The title molecule, (E)-3-chloro-N-((5-nitrothiophen-2-yl)methylene)aniline, (C(11)H(7)ClN(2)O(2)S), was synthesized and characterized by IR and single-crystal X-ray structure determination. The compound crystallizes in the monoclinic space group P2(1)/c. In addition, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the PM3 semi-empirical, HF/6-31G(d) and B3LYP/6-31G(d) ab initio methods. The results of the optimized molecular structure are exhibited and compared with the experimental X-ray diffraction and the calculated results are show that the optimized geometry can well reproduce the crystal structure. The Schiff base compounds are very important in medicinal and pharmaceutical fields because of their wide spectrum of biological activities. Most of them show biological activities such as antimicrobial, antifungal as well as antitumor activity. Therefore, (C(11)H(7)ClN(2)O(2)S) was investigated for their antimicrobial activities, Gram-positive and Gram-negative bacteria.
    Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy 06/2012; 97:423-8. · 1.98 Impact Factor
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    ABSTRACT: The title Schiff base, C(19)H(24)N(2)O(3), exists in the crystal structure in the phenol-imine tautomeric form with an intra-molecular O-H⋯N hydrogen bond. The planes of the aromatic rings form a dihedral angle of 36.8 (8)°. The crystal packing is characterized by C-H⋯O hydrogen bonds and π-π stacking inter-actions [centroid-centroid distance = 3.478 (4)Å].
    Acta Crystallographica Section E Structure Reports Online 06/2012; 68(Pt 6):o1587. · 0.35 Impact Factor
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    ABSTRACT: The title Schiff base, C(17)H(19)IN(2)O, is not planar, displaying a dihedral angle of 34.9 (2)° between the two aromatic rings. The mol-ecular conformation allows the formation of a strong intra-molecular O-H⋯N hydrogen bond with graph-set motif S(6) between the hy-droxy group and the imine N atom.
    Acta Crystallographica Section E Structure Reports Online 06/2012; 68(Pt 6):o1963. · 0.35 Impact Factor
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    ABSTRACT: The title Schiff base, C19H24N2O3, exists in the crystal structure in the phenol–imine tautomeric form with an intra­molecular O—H⋯N hydrogen bond. The planes of the aromatic rings form a dihedral angle of 36.8 (8)°. The crystal packing is characterized by C—H⋯O hydrogen bonds and π–π stacking inter­actions [centroid–centroid distance = 3.478 (4)Å].
    Acta Crystallographica Section E Structure Reports Online 05/2012; 68(6). · 0.35 Impact Factor
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    ABSTRACT: In the title compound, C(6)H(6)N(2)O(3)·C(8)H(8)O(4), the 2-amino-4-nitro-phenol (ANP) and 1-(2,4,6-trihy-droxy-phen-yl)ethanone (THA) mol-ecules are both nearly planar, with r.m.s. deviations of 0.0630 and 0.0313 Å, respectively. The angle between the least-squares planes of THA and ANP is 48.99 (2)°. In THA, an intra-molecular O-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds lead to the formation of a three-dimensional network. There are also inter-molecular π-π inter-actions between the benzene rings of ANP-ANP and of THA-THA mol-ecules, with centroid-centroid distances of 3.5313 (14) and 3.8440 (16) Å, respectively. Weak C-O⋯π and N-O⋯π inter-actions also occur.
    Acta Crystallographica Section E Structure Reports Online 05/2012; 68(Pt 5):o1527-8. · 0.35 Impact Factor
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    ABSTRACT: In the title compound, C(17)H(15)NS, the benzothio-phene residue and the substituted benzene ring are oriented at a dihedral angle of 61.99 (7)°. An inter-molecular C-H⋯π inter-action contributes to the stability of the crystal structure.
    Acta Crystallographica Section E Structure Reports Online 03/2012; 68(Pt 3):o623-4. · 0.35 Impact Factor
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    ABSTRACT: The dihedral angle between the benzene and thio-phene rings in the title compound, C(12)H(10)N(2)O(3)S, is 27.94 (13)°. An inter-molecular C-H⋯π inter-action contributes to the stability of the crystal structure.
    Acta Crystallographica Section E Structure Reports Online 02/2012; 68(Pt 2):o393. · 0.35 Impact Factor
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    ABSTRACT: In the title conpound, C(16)H(12)N(2)O(2)S, the 1-benzothio-phene residue and the substituted benzene ring are oriented at a dihedral angle of 53.36 (6)°. The mol-ecular conformation features a short C-H⋯N contact. There are no significant inter-molecular contacts.
    Acta Crystallographica Section E Structure Reports Online 02/2012; 68(Pt 2):o361. · 0.35 Impact Factor
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    ABSTRACT: In the title compound, C13H12N2O2S, the dihedral angle between the benzene and thiophene rings is 36.72 (8)°. An intermolecular C-H...[pi] interaction contributes to the stability of the crystal structure.
    Acta Crystallographica Section E Structure Reports Online 06/2011; E67(o2004). · 0.35 Impact Factor
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    ABSTRACT: AbstractSome molecules having a molecular skeleton similar to that of stilbenes and azobenzenes show orientational disorder in the crystals due to pedal motion. Heretofore, the orientational disorder through pedal motion has been observed for the compounds containing only two aromatic rings in the absence of bulky substituent groups. Here we report that the pedal motion can be detected even in the presence of a bulky substituent group to which orientational disorder becomes invisible as a result of anchor effect arising from phenoxyphtalonitrile group. X-ray crystallographic analysis of the compound, C23H18N4O, reveals the existence of partially overlapped two pedal conformers. The compound crystallizes in the monoclinic space group P21/c with a=12.9429(11)Å, b=8.5075(5)Å, c=21.063(2)Å and β=123.155(6)°. Major pedal conformer is stabilized by weak C–H···O type hydrogen bond and C–H···π type edge-to-face interactions in solid state. Quantum chemical calculations at B3LYP/6-311G+(d,p) level suggest that the stabilization of the compound decreases with increasing deviation from the planar geometry of trans-azobenzene fragment. Index AbstractMolecular and crystal structure of 4-[2-Methyl-4-(4-ethylphenyldiazenyl)]phenoxyphtalonitrile, C23H18N4O, indicate the existence of partially overlapped two pedal conformers in which orientational disorder becomes invisible as a result of anchor effect arising from phenoxyphtalonitrile group. KeywordsPedal motion–Azobenzene–Orientational disorder–Conformational interconversion
    Journal of Chemical Crystallography 04/2011; 41(11):1642-1648. · 0.51 Impact Factor
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    ABSTRACT: AbstractThe molecular and crystal structure of the title compound, C14H11Cl2NO, has been determined by X-ray single crystal diffraction technique. The compound crystallizes in the orthorhombic, space group Pbca with unit cell dimensions a=7.5537(10) Å, b=11.5518(13) Å, c=29.760(4) Å, M r =280.14, V=2596.8(6) Å3, Z=8, R 1=0.065 and wR 2=0.191. The title compound exists in the enol–imine tautomeric form with a strong intramolecular O–H···N hydrogen bond. The dihedral angle between the two benzene rings is 37.66(15)°. The asymmetric unit in the crystal structure contains only one neutral molecule. Calculational studies were performed by using AM1, PM3, PM6 semi-empirical and DFT methods. Geometry optimizations of compound have been carried out by using three semi-empirical methods and DFT method and bond lengths, bond and torsion angles of title compound have been determined. Dipole moments (Debye) and the energy parameters of compound (kcal/mol) were calculated by using above mentioned calculation methods. Atomic charge distribution has been obtained from AM1, PM3, PM6 and DFT. In order to determine conformational flexibility on the molecule, molecular energy profile of the title compound was obtained with respect to the selected torsion angle T(N1–C7–C1–C2), which is varied from −180° to +180° in every 10 via PM3 semi-empirical method. Graphical AbstractA new crystal of (E)-2-[(2,4-Dichlorophenylimino) methyl]-p-cresol with orthorhombic space group Pbca [unit cell dimensions a=7.5537(10) Å, b=11.5518(13) Å, c=29.760(4) Å, V=2596.8(6)Å3, Z=8, R 1=0.065] has been determined by single crystal X-ray diffraction study and theoretical calculations were performed by using AM1, PM3, PM6 semi-empirical and DFT methods. KeywordsCrystal structure-Schiff-base-AM1-PM3-PM6-DFT
    Journal of Chemical Crystallography 01/2010; 40(11):950-956. · 0.51 Impact Factor
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    ABSTRACT: The mol-ecule of the title compound, C(23)H(17)NO(2), a Schiff base derived from 2-hydr-oxy-1-naphthaldehyde, crystallizes in the keto-amine tautomeric form. The dihedral angle between the aniline and hydroxy-benzene rings is 77.41 (17)°, whereas the planes of the naphthaldehyde and fused aniline benzene rings are nearly coplanar, making a dihedral angle of 8.29 (15)°. Intra-molecular N-H⋯O hydrogen bonding, a characteristic hydrogen bond for Schiff bases, helps to stabilize the mol-ecular structure. Weak inter-molecular C-H⋯π inter-actions are present in the crystal structure.
    Acta Crystallographica Section E Structure Reports Online 01/2010; 66(Pt 5):o1131. · 0.35 Impact Factor
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    ABSTRACT: The Schiff base compound, N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine, has been -synthesized and characterized by IR, electronic spectroscopy, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state have been compared using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. Calculated results show that density functional theory (DFT) at B3LYP/6-31G(d) level can well reproduce the structure of the title compound. To investigate the solvent effect for the atomic charge distributions of the title compound, self-consistent reaction field theory with Onsager reaction field model was used. In addition, DFT calculations of the title compound, molecular electrostatic potential and thermodynamic properties were performed at B3LYP/6-31G(d) level of theory.
    Journal of Molecular Modeling 04/2009; 15(10):1281-90. · 1.98 Impact Factor
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    ABSTRACT: In the mol-ecule of the title compound, C(23)H(17)N(3)O(2), the methoxy-phenyl ring is oriented at dihedral angles of 13.34 (12) and 88.83 (12)° with respect to the methyl-phenyl and phthalonitrile rings, respectively; the dihedral angle between methyl-phenyl and phthalonitrile rings is 89.67 (10)°. In the crystal structure, weak inter-molecular C-H⋯N inter-actions link mol-ecules into chains. A weak C-H⋯π inter-action is also found..
    Acta Crystallographica Section E Structure Reports Online 01/2009; 65(Pt 5):o1172. · 0.35 Impact Factor