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    Crystal structure and Hirshfeld surface analysis of 2-{[(E)-(3-cyclo butyl-1H-1,2,4-triazol-5-yl)imino] meth yl}phenol
    (International Union of Crystallography, 2021) Gümüş, Mustafa Kemal; Şen, Fatih; Kansız, Sevgi; Dege, Necmi; Saif, Eiad
    The title compound, C13H14N4O, was developed using the reaction of salicyl aldehyde and 3-amino-5-cyclo butyl-1,2,4-triazole in ethanol under microwave irradiation. This eco-friendly microwave-promoted method proved to be efficient in the synthesis of 2-{[(E)-(3-cyclo butyl-1H-1,2,4-triazol-5-yl)imino] meth yl}phenol in good yields and purity. The title compound is a Schiff base that exists in the phenol-imine tautomeric form and adopts an E configuration. The three independent mol ecules in the asymmetric unit (A, B and C) are not planar, the cyclo butyl and the phenol-imine rings are twisted to each other making a dihedral angle of 67.8 (4)° in mol ecule A, 69.1 (2)° in mol ecule B and 89.1 (2)° in mol ecule C. In each mol ecule an intra molecular O - H?N hydrogen bond is present, forming an S(6) ring motif. A Hirshfeld surface analysis was performed to investigate the contributions of the different inter molecular contacts within the supra molecular structure. The major inter actions are H?H (53%), C?H (19%) and N?H (17%) for mol ecule A, H?H (50%), N?H (20%) and C?H (20%) for mol ecule B and H?H (57%), C?H (14%) and N?H (13%) for mol ecule C.
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    Crystal structure and Hirshfeld surface analysis of 3-(hydroxymethyl)-3-methyl-2,6-diphenylpiperidin-4-one
    (International Union of Crystallography, 2022) Gümüş, Mustafa Kemal; Kansız, Sevgi; Tulemisova, Gulzhamal Bagitovna; Dege, Necmi; Saif, Eiad
    A new synthesis of the title compound, C19H21NO2, was developed with good yield and purity using the reaction of 4-hy­droxy-3-methyl-2-butanone, benzaldehyde and ammonium acetate in glacial acetic acid as a solvent. The central piperidine ring adopts a chair conformation, and its least-squares basal plane forms dihedral angles of 85.71?(11) and 77.27?(11)° with the terminal aromatic rings. In the crystal, the mol­ecules are linked by O-H?O and C-H?O hydrogen bonds into double ribbons. The Hirshfeld surface analysis shows that the most important contributions are from H?H (68%), C?H/H?C (19%) and O?H/H?O (12%) inter­actions.
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    Crystal structure and Hirshfeld surface analysis of 7-ethoxy-5-methyl-2-(pyridin-3-yI)-11,12-di hydro5,11-methano[1,2,4]triazolo[1,5-c][1,3,5-Thenzoxadiazocine
    (Int Union Crystallography, 2018) Aydemir, Ercan; Kansız, Sevgi; Gümüş, Mustafa Kemal; Gorobets, Nikolay Yu; Dege, Necmi
    The title compound, Ci(9)H(19)N(5)O(2), was prepared by the reaction of 3-amino-5(pyridin-3-yl)-1,2,4-triazole with acetone and 2-hydroxy-3-ethoxybenzaldehyde. It crystallizes from ethanol in a tetragonal space group, with one molecule in the asymmetric unit. The 1,2,4-triazole five-membered ring is planar (maximum deviation = 0.0028 angstrom). The pyridine and phenyl rings are also planar with maximum deviations of 0.0091 and 0.0094 angstrom, respectively. In the crystal, N-H center dot center dot center dot N hydrogen bonds link the molecules into supramolecular chains propagating along the c-axis direction. Hirshfeld surface analysis and twodimensional fingerprint plots have been used to analyse the intermolecular interactions present in the crystal.
  • Küçük Resim
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    Crystal structure and Hirshfeld surface analysis of two 5,11-methanobenzo[g][1,2,4]triazolo[1,5 c][1,3,5]oxadiazocine derivatives
    (Int Union Crystallography, 2019) Gümüş, Mustafa Kemal; Kansız, Sevgi; Ataol, Çiğdem Yüksektepe; Dege, Necmi; Fritsky, Igor O.
    In the title compounds, 9-bromo-2,5-dimethyl-11,12-dihydro-5H-5,11-methanobenzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxadiazocine, C13H13BrN4O (I), and 7-methoxy-5-methyl-2-(pyridin-4-yl)-11,12-dihydro-5H-5,11-methanobenzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxadiazocine, C18H17N5O2 (II), the triazole ring is inclined to the benzene ring by 85.15 (9) and 76.98 (5) in compounds I and II, respectively. In II, the pyridine ring is almost coplanar with the triazole ring, having a dihedral angle of 4.19 (8). In the crystal of I, pairs of N—HN hydrogen bonds link the molecules to form inversion dimers with an R2 2 (8) ring motif. The dimers are linked by C—H and C—Br interactions forming layers parallel to the bc plane. In the crystal of II, molecules are linked by N—HN and C—HO hydrogen bonds forming chains propagating along the b-axis direction. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, and the molecular electrostatic potential surface was also analysed. The Hirshfeld surface analysis of I suggests that the most significant contributions to the crystal packing are HH (42.4%) and OH/HO (17.9%) contacts. For compound II, the HH (48.5%), CH/ HC (19.6%) and NH/HN (16.9%) interactions are the most important contributions.
  • Küçük Resim
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    Hirshfeld surface analysis and crystal structure of 7-methoxy-5-methyl-2-phenyl-11,12-dihydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazocine
    (Int Union Crystallography, 2018) Gümüş, Mustafa Kemal; Kansız, Sevgi; Dege, Necmi; Kalibabchuk, Valentina A.
    The title compound, C19H18N4O2, crystallizes with two independent moleculesin the asymmetric unit. The triazole ring is inclined to the benzene rings by9.63 (13) and 87.37 (12) in one molecule, and by 4.46 (13) and 86.15 (11) in theother. In the crystal, classical N—H N hydrogen bonds, weak C—H Ohydrogen bonds and weak C—H interactions link the molecules into athree-dimensional supramolecular network. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate the intermolecularinteractions present in the crystal, indicating that the most importantcontributions for the crystal packing are from H H (51.4%), H C/C H(26.7%), H O/O H (8.9%) and H N/N H (8%) interactions.
  • Küçük Resim
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    Structural features of 7-methoxy-5-methy1-2-(pyridin-3-y1)-11,12-dihydro-5,11-methano[1,2,4]triazolo[1,5-c][1,3,5]benzoxadiazocine: Experimental and theoretical (HF and DFT) studies, surface properties (MEP, Hirshfeld)
    (Elsevier, 2018) Gümüş, Mustafa Kemal; Kansız, Sevgi; Aydemir, Ercan; Gorobets, Nikolay Yu; Dege, Necmi
    he molecular structure of7-methoxy-5-methyl-2-(pyridin-3-yl)-11,12-dihydro-5,11-methano[1,2,4]tri-azolo[1,5-c][1,3,5]benzoxadiazocine that formulated as (C18H17N5O2) was determined by single-crystal X-ray diffraction and FT-IR spectroscopy. The crystal structure is triclinic, space group P-1 with parametersa¼10.0175(7) Å, b¼9.9702(6) Å, c¼17.5941(10) Å,a¼96.546(5) ,b¼106.069(5) ,g¼97.178(5) ,V¼1654.87(19) Å3,Z¼4. Theoretical calculations have been carried out by using Hartree-Fock (HF) andDensity Functional Theory (DFT) methods. The vibrational frequencies were calculated by using HF/6-31G(d,p) and DFT/B3LYP/6-31G(d,p) basis sets in ground state. The calculated structural parameters(bond lengths, bond angles, torsion angles) and vibrational assignments were compared with theirexperimental data. Molecular Electrostatic Potential (MEP) map of the compound was obtained by usingthe optimized structures. Furthermore, the frontier molecular orbitals have been created for the com-pound. Crystal Explorer program was used to determine remarkable interactions in the crystal.