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Crystal structure and Hirshfeld surface analysis of (E)-2-[2-(2-amino-1-cyano-2-oxoethylidene)hydrazin-1-yl]benzoic acid N,N-dimethylformamide monosolvate
(2023) Hajiyeva, Sevinc R; Huseynov, Fatali E; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya
In the title compound, C10H8N4O3·C3H7NO, the asymmetric unit contains two crystallographically independent molecules A and B, each of which has one DMF solvate molecule. Molecules A and B both feature intramolecular N—H?O hydrogen bonds, forming S(6) ring motifs and consolidating the molecular configuration. In the crystal, N—H?O and O—H?O hydrogen bonds connect molecules A and B, forming R22(8) ring motifs. Weak C—H?O interactions link the molecules, forming layers parallel to the (\overline{2}12) plane. The DMF solvent molecules are also connected to the main molecules (A and B) by N—H?O hydrogen bonds. ?–? stacking interactions [centroid-to-centroid distance = 3.8702?(17)?Å] between the layers also increase the stability of the molecular structure in the third dimension. According to the Hirshfeld surface study, O?H/H?O interactions are the most significant contributors to the …
Crystal structures and Hirshfeld surface analyses of methyl 4-{2,2-dichloro-1-[(E)-phenyldiazenyl]ethenyl}benzoate, methyl 4-{2,2-dichloro-1-[(E)-(4-methylphenyl)diazenyl]ethenyl}benzoate and methyl 4-{2,2-dichloro-1-[(E)-(3,4-dimethylphenyl)diazenyl]ethenyl}benzoate
(2024) Shikhaliyev, Namiq Q; İbrahimova, Shafiga A; Atakishiyeva, Gulnar T; Ahmedova, Nigar E; Babayeva, Gulnara V; Khrustalev, Victor N; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya
The crystal structures and Hirshfeld surface analyses of three similar azo compounds are reported. Methyl 4-{2,2-dichloro-1-[(E)-phenyldiazenyl]ethenyl}benzoate, C16H12Cl2N2O2, (I), and methyl 4-{2,2-dichloro-1-[(E)-(4-methylphenyl)diazenyl]ethenyl}benzoate, C17H14Cl2N2O2, (II), crystallize in the space group P21/c with Z = 4, and methyl 4-{2,2-dichloro-1-[(E)-(3,4-dimethylphenyl)diazenyl]ethenyl}benzoate, C18H16Cl2N2O2, (III), in the space group P\overline{1} with Z = 2. In the crystal of (I), molecules are linked by C—H?N hydrogen bonds, forming chains with C(6) motifs parallel to the b axis. Short intermolecular Cl?O contacts of 2.8421?(16)?Å and weak van der Waals interactions between these chains stabilize the crystal structure. In (II), molecules are linked by C—H?O hydrogen bonds and C—Cl?? interactions, forming layers parallel to (010). Weak van der Waals interactions between these layers …
Crystal structure and Hirshfeld surface analysis of dimethyl 4-hydroxy-5,4?-dimethyl-2?-(toluene-4-sulfonylamino)biphenyl-2,3-dicarboxylate
(2023) Guliyeva, Narmina A; Burkin, Gleb M; Annadurdyyeva, Selbi; Khrustalev, Victor N; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya
In the title compound, C25H25NO7S, the molecular conformation is stabilized by intramolecular O—H?O and N—H?O hydrogen bonds, which form S(6) and S(8) ring motifs, respectively. The molecules are bent at the S atom with a C—SO2—NH—C torsion angle of ?70.86?(11)°. In the crystal, molecules are linked by C—H?O and N—H?O hydrogen bonds, forming molecular layers parallel to the (100) plane. C—H?? interactions are observed between these layers.
Crystal structure and Hirshfeld surface analysis of diethyl (3aS,3a1R,4S,5S,6R,6aS,7R,9aS)-3a1,5,6,6a-tetrahydro-1H,3H,4H,7H-3a,6:7,9a-diepoxybenzo[de]isochromene-4,5-dicarboxylate
(2023) Sadikhova, Nurlana D; Atioğlu, Zeliha; Guliyeva, Narmina A; Podrezova, Alexandra G; Nikitina, Eugeniya V; Akkurt, Mehmet; Bhattarai, Ajaya
In the title compound, C18H22O7, two hexane rings and an oxane ring are fused together. The two hexane rings tend toward a distorted boat conformation, while the tetrahydrofuran and dihydrofuran rings adopt envelope conformations. The oxane ring is puckered. The crystal structure features C—H?O hydrogen bonds, which link the molecules into a three-dimensional network. According to a Hirshfeld surface study, H?H (60.3%) and O?H/H?O (35.3%) interactions are the most significant contributors to the crystal packing.
Crystal structure and Hirshfeld surface analysis of 3-benzyl-2-[bis(1H-pyrrol-2-yl)methyl]thiophene
(2023) Sadikhova, Nurlana D; Atioğlu, Zeliha; Guliyeva, Narmina A; Shelukho, Evgeniya R; Polyanskaya, Darya K; Khrustalev, Victor N; Akkurt, Mehmet; Bhattarai, Ajaya
In the title compound, C20H18N2S, the asymmetric unit comprises two similar molecules (A and B). In molecule A, the central thiophene ring makes dihedral angles of 89.96?(12) and 57.39?(13)° with the 1H-pyrrole rings, which are bent at 83.22?(14)° relative to each other, and makes an angle of 85.98?(11)° with the phenyl ring. In molecule B, the corresponding dihedral angles are 89.49?(13), 54.64?(12)°, 83.62?(14)° and 85.67?(11)°, respectively. In the crystal, molecular pairs are bonded to each other by N—H?N interactions. N—H?? and C—H?? interactions further connect the molecules, forming a three-dimensional network. A Hirshfeld surface analysis indicates that H?H (57.1% for molecule A; 57.3% for molecule B), C?H/H?C (30.7% for molecules A and B) and S?H/H?S (6.2% for molecule A; 6.4% for molecule B) interactions are the most important contributors to the crystal packing.
Crystal structure of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichlorido(2-{[(2-methoxyethyl)(methyl)amino]methyl}benzylidene)ruthenium
(2023) Mammadova, Gunay Z; Atioğlu, Zeliha; Akkurt, Mehmet; Grigoriev, Mikhail S; Volchkov, Nikita S; Azizova, Asmet N; Bhattarai, Ajaya; Antonova, Alexandra S
The title compound, [RuCl2(C33H43N3O)], is an example of a new generation of N,N-dialkyl ruthenium catalysts with an N—Ru coordination bond as part of a six-membered chelate ring. The Ru atom has an Addison ? parameter of 0.244, which indicates a geometry intermediate between square-based pyramidal and trigonal–bipyramidal. The complex shows the usual trans arrangement of the two chlorides, with Ru—Cl bond lengths of 2.3515?(8) and 2.379?(7)?Å, and a Cl—Ru—Cl angle of 158.02?(3)°. One of the chlorine atoms and the atoms of the 2-methoxy-N-methyl-N-[(2-methylphenyl)methyl]ethane-1-amine group of the title complex display disorder over two positions in a 0.889?(2): 0.111?(2) ratio.
Crystal structure and Hirshfeld surface analysis of 10-hydroxy-2-(4-methoxyphenyl)-3-oxo-2,3,3a,4,10,10a-hexahydro-1H-9-thia-2-azacyclopenta[b]fluorene-4-carboxylic acid dimethyl sulfoxide-d6 monosolvate
(2023) Mammadova,Gunay Z; Yakovleva, Elizaveta D; Erokhin, Pavel P; Grigoriev, Mikhail S; Atioğlu, Zeliha; Azizova, Asmet N; Akkurt, Mehmet; Bhattarai, Ajaya
In the title compound, C22H19NO5S·C2D6OS, the central six-membered ring has a slightly distorted boat conformation, while the fused pyrrolidine ring adopts an envelope conformation. These conformations are stabilized by O—H?O hydrogen bonds between the main compound and solvent molecules. In addition, intramolecular C—H?O hydrogen bonds in the main molecule form two S(6) rings. Molecules are connected by pairs of intermolecular C—H?O hydrogen bonds, forming dimers with a R22(8) motif. These dimers form a three-dimensional network through O—H?O, O—H?S and C—H?O hydrogen bonds with each other directly and through solvent molecules. In addition, weak ?–? stacking interactions [centroid-to-centroid distances = 3.9937?(10) and 3.9936?(10)?Å, slippages of 2.034 and 1.681?Å] are observed. The intermolecular contacts were quantified using Hirshfeld surface analysis and two …
Synthesis, crystal structure and Hirshfeld surface analysis of (2Z,2?E)-2,2?-(3-methoxy-3-phenylpropane-1,2-diylidene)bis(hydrazine-1-carbothioamide) dimethylformamide monosolvate
(2023) Guseinov, Firudin I; Knyazev, Aleksandr V; Shuvalova, Elena V; Kobrakov, Konstantin I; Samigullina, Aida I; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya
The overall molecular configuration of the title compound, C12H16N6OS2·C3H7NO, is stabilized in the solid state by intramolecular C—H?N, C—H?O, N—H?N and N—H?O interactions, forming S(5) ring motifs. In the crystal, molecules are linked to each other and solvent dimethylformamide molecules by N—H?S, N—H?O, C—H?O and C—H?S hydrogen bonds, forming a three dimensional network. The phenyl ring of the title compound is disordered over two sites with an occupancy ratio of 0.57?(4):0.43?(4). A Hirshfeld surface analysis was performed to quantify the contributions of the different intermolecular interactions, indicating that the most important contributions to the crystal packing are from H?H (38.7%), S?H / H?S (24.0%), C?H / H?C (18.5%) and N?H / H?N (9.8%) interactions.
Crystal structure and Hirshfeld surface analysis of 4-azido-2-(3,5-dimethylphenyl)-5-(4-nitrophenyl)-2H-1,2,3-triazole
(2023) Maharramov, Abel; Shikhaliyev, Namiq Q; Abdullayeva, Afaq; Atakishiyeva,Gulnar T; Niyazova, Ayten; Khrustalev, Victor N; Gahramanova, Shahnaz I; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya
In the title compound, C16H13N7O2, the 3,5-dimethylphenyl and 4-nitrophenyl rings are inclined to the central 2H-1,2,3-triazole ring by 1.80 (7) and 1.79 (7)?, respectively, and to one another by 2.16 (7)?. In the crystal, the molecules are linked by C—H? ? ?N hydrogen bonds and ?–? stacking interactions [centroid-tocentroid distances = 3.7295 (9) and 3.7971 (9) A? ], forming ribbons along the baxis direction. These ribbons are connected to each other by weak van der Waals interactions and the stability of the crystal structure is ensured.
CURRENT ASSESSMENT UPON ?? (F,h)?GERAGHTY CONTRACTION VIA APPLICABILITY
(BULLETIN OF THE INTERNATIONAL MATHEMATICAL VIRTUAL INSTITUTE, 2023) Yolaçan, Esra
The encouragement of presented writing is to acquire various theorems for ?? (F, ?) ?Geraghty contraction type mappings having a mixed monotone property in partial order on metric spaces. An instance is preferred to display the straightness of the obtained findings. Further, we propel the applicability of our conclusion in finding the solution for a two-point boundary value problem. Our results not only extend and generalize several results in the fixed point theory literature but also unify most of them.
Ayrık Zamanlı Caputo-Fabrizio Kesirsel Mertebeden Ekli Allee Etkili Lojistik Denklemin Kompleks Dinamiği
(Erciyes Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2023) Karakaya, Hatice; Kartal, Şenol; Öztürk, İlhan
Bu çalışmada ekli (additive) Allee etkisine sahip Caputo-Fabrizio lojistik model ele alınmıştır. Adams-Bashfort nümerik yöntemiyle kesirsel mertebeden dinamik sistemden iki boyutlu bir fark denklem sistemi elde edilmiştir. Bu fark denklem sisteminin denge noktaları hesaplanmış ve her bir denge noktasının lokal asimptotik kararlılığı için gerekli olan cebirsel koşullar Schur-Cohn kriterlerinin kullanılmasıyla elde edilmiştir. Ayrıca fark denklem sisteminin, pozitif denge noktası civarında Neimark-Sacker çatallanması sergilediği gösterilmiştir. Yine Allee fonksiyonunun sistemin dinamik yapısı üzerindeki etkisi araştırılmıştır. Allee fonksiyonunun kararlılık bölgesini genişlettiği ve daha geç çatallanmaların oluşmasına sebebiyet verdiği gözlemlenmiştir. Son olarak bütün teorik sonuçlar nümerik olarak test edilmiştir.
Crystal structure and Hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate
(2022) Mahmudov, Ibadulla; Atioğlu, Zeliha; Akkurt, Mehmet; Abdullayev, Yusif; Sujayev, Afsun; Bhattarai, Ajaya
The title compound, 2C12H10N6·C3H7NO, crystallizes as a racemate in the monoclinic P21/c space group with two independent molecules (I and II) and one dimethylformamide solvent molecule in the asymmetric unit. Both molecules (I and II) have chiral centers at the carbon atoms where the triazine rings of molecules I and II are attached to the phenyl ring. In the crystal, molecules I and II are linked by intermolecular N—H?N, N—H?O and C—H?N hydrogen bonds through the solvent dimethylformamide molecule into layers parallel to (001). In addition, C—H?? interactions also connect adjacent molecules into layers parallel to (001). The stability of the molecular packing is ensured by van der Waals interactions between the layers. The Hirshfeld surface analysis indicates that N?H/H?N (38.3% for I; 35.0% for II), H?H (28.2% for I; 27.0% for II) and C?H/H?C (23.4% for I; 26.3% for II) interactions are the most significant contributors to the crystal packing.
Crystal structure and Hirshfeld surface analysis of a new polymorph of (E)-2-(4-bromophenyl)-1-[2,2-dibromo-1-(3-nitrophenyl)ethenyl]diazene
(2022) Atioğlu, Zeliha; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Mammadova, N. A.; Mammadova, Naila A.; Babayeva, Gülnara V.; Khrustalev, Victor N.; Bhattarai, Ajaya
A new polymorph of the title compound, C14H8Br3N3O2, (form-2) was obtained in the same manner as the previously reported form-1 [Akkurt et al. (2022[Akkurt, M., Yıldırım, S. Ö., Shikhaliyev, N. Q., Mammadova, N. A., Niyazova, A. A., Khrustalev, V. N. & Bhattarai, A. (2022). Acta Cryst. E78, 732-736.]). Acta Cryst. E78, 732–736]. The structure of the new polymorph is stabilized by a C—H?O hydrogen bond that links molecules into chains. These chains are linked by face-to-face ?–? stacking interactions, resulting in a layered structure. Short inter-molecular Br?O contacts and van der Waals interactions between the layers aid in the cohesion of the crystal packing. In the previously reported form-1, C—H?Br interactions connect molecules into zigzag chains, which are linked by C—Br?? interactions into layers, whereas the van der Waals interactions between the layers stabilize the crystal packing of form-2. Hirshfeld molecular surface analysis was used to compare the intermolecular interactions of the polymorphs.
The crystal structure of (E)-amino(2-(4-methylbenzylidene)hydrazineyl)methaniminium 4-methylbenzoate, C9H13N4+ C8H7O2-
(De Gruyter, 2021) Atioğlu, Zeliha; Kekeçmuhammed, Hüseyin
Monoclinic, P21/c (no. 14), a = 14.187(15) Å, b = 10.585(11) Å, c = 11.952(13) Å, ? = 113.851(16)? , V = 1642(3) Å3 , Z = 4, Rgt(F) = 0.0479, wRref(F2 ) = 0.1408, T = 296(2) K. CCDC no.: 2108721 The asymmetric unit of the title crystal structure is shown in the figure (The N–H/N and N–H/O hydrogen bonds are shown as a dashed lines.). Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.
Crystal structure of (E)-1(anthracen-9-ylmethylidene)[2-(morpholin-4-yl)eth-yl]amine
(2014) Atioğlu, Zeliha; Akkurt, Mehmet; Jarrahpour, Aliasghar; Chermahini, Mehdi Mohammadi; Büyükgüngör, Orhan
The title compound, C21H22N2O, crystallizes with two independent mol-ecules in the asymmetric unit. In both mol-ecules, the anthracene ring systems are almost planar, with maximum deviations of 0.071 (8) and 0.028 (7) Å, and make dihedral angles of 73.4 (2) and 73.3 (2)° with the least-squares planes formed by the four C atoms of the morpholine rings, which adopt a chair conformation. An intra-molecular C-H?? inter-action occurs. In the crystal, the packing is stabilized by weak C-H?O hydrogen bonds, which connect pairs of molecules into parallel to the c axis, and C-H?? inter-actions.
Crystal structures of di-bromido-{ N-[(pyridin-2-yl-? N)methyl-idene]picolinohydrazide-? 2N', O}cadmium methanol monosolvate and di-iodido{ N-[(pyridin-2-yl-? N)methyl-idene]picolinohydrazide-? 2N', O}cadmium
(2017) Khandar, Ali Akbar; Afkhami, Farhad Akbari; Krautscheid, Harald; Kristoffersen, Kenneth Aase; Atioğlu, Zeliha; Akkurt, Mehmet; Görbitz, Carl Henrik
The title compounds, [CdBr2(C12H10N4O)]·CH3OH, (I), and [CdI2(C12H10N4O)], (II), are cadmium bromide and cadmium iodide complexes of the ligand (E)-N'-(pyridin-2-yl-methyl-ene)picolinohydrazide. Complex (I) crystallizes as the methanol monosolvate. In both compounds, the Cd2+ cation is ligated by one O atom and two N atoms of the tridentate ligand, and by two bromide anions forming a Br2N2O penta-coordination sphere for (I), and by two iodide anions forming an I2N2O penta-coordination sphere for (II), both with a distorted square-pyramidal geometry. In the crystal of complex (I), mol-ecules are linked by pairs of N-H?O and O-H?Br hydrogen bonds, involving the solvent mol-ecule, forming dimeric units, which are linked by C-H?Br hydrogen bonds forming layers parallel to (101). In the crystal of complex (II), mol-ecules are linked by N-H?I hydrogen bonds, forming chains propagating along [010]. In complex (II), measured at room temperature, the two iodide anions are each disordered over two sites; the refined occupancy ratio is 0.75 (2):0.25 (2).
Crystal structure of bis-{ N'-[( E)-4-hy-droxy-benzyl-idene]pyridine-4-carbohydrazide-? N1}di-iodidocadmium methanol disolvate
(2017) Afkhami, Farhad Akbari; Krautscheid, Harald; Atioğlu, Zeliha; Akkurt, Mehmet
In the title compound, [Cd(C13H11IN3O2)2]·2CH3OH, which crystallizes with Z = 4 in the space group Pbcn, the CdII atom is located on a twofold rotation axis and coordinated by two I- anions and two N atoms from the pyridine rings of the two N'-[(E)-4-hy-droxy-benzyl-idene]pyridine-4-carbohydrazide ligands. The geometry around the CdII atom is distorted tetra-hedral, with bond angles in the range 94.92 (11)-124.29 (2)°. The iodide anions undergo inter-molecular hydrogen-bonding contacts with the C-H groups of the organic ligands of an adjacent complex mol-ecule, generating a chain structure along the b axis. Furthermore, an extensive series of O-H?O, N-H?O and C-H?O hydrogen-bonding inter-actions involving both the complex mol-ecules and the ethanol solvate mol-ecules generate a three-dimensional network.
Crystal structure of 4-[(E)-(4-nitro-benzyl-idene)amino]-phenol
(2015) Atioğlu, Zeliha; Akkurt, Mehmet; Jarrahpour, Aliasghar; Ebrahimi, Edris; Büyükgüngör, Orhan
The asymmetric unit of the title compound, C13H10N2O3, contains four independent mol-ecules (I, II, III and IV). Mol-ecule IV shows whole-mol-ecule disorder over two sets of adjacent sites in a 0.669 (10):0.331 (10) ratio. The dihedral angles between the aromatic rings are 32.30 (13)° in mol-ecule I, 2.24 (14)° in II, 41.61 (13)° in III, 5.0 (5)° in IV (major component) and 10.2 (3)° in IV (minor component). In the crystal, mol-ecules are linked into layers lying parallel to (024) by C-H?O and O-H?O inter-actions. The layers inter-act by C-H?? and weak aromatic ?-? stacking inter-actions [centroid-centroid distances = 3.8476 (16), 3.725 (3) and 3.733 (5) Å].
1-(Morpholin-4-yl)-4-(2-nitro-phen-yl)spiro-[azetidine-3,9'-xanthen]-2-one
(2014) Atioğlu, Zeliha; Akkurt, Mehmet; Jarrahpour, Aliasghar; Heiran, Roghayeh; Özdemir, Namık
In the title compound, C22H21N3O5, the ?-lactam (azetidin-2-one) ring is nearly planar [maximum deviation = 0.010 (1) Å] and makes dihedral angles of 69.22 (5), 55.32 (5) and 89.42 (4)° with the least-squares planes formed by the four C atoms of the morpholine ring, which adopts a chair conformation, the benzene ring and the xanthene ring system, respectively. In the crystal, C-H?O hydrogen-bond contacts connect neighbouring mol-ecules into infinite zigzag chains running parallel to the b axis.
3-(2,4-Di-chloro-phen-oxy)-1-(4-meth-oxy-benz-yl)-4-(4-nitro-phen-yl)azetidin-2-one
(2014) Atioğlu, Zeliha; Akkurt, Mehmet; Jarrahpour, Aliasghar; Heiran, Roghayeh; Özdemir, Namık
The ?-lactam ring of the title compound, C23H18Cl2N2O5, is nearly planar [maximum deviation = 0.019?(2)?Å for the N atom] and its mean plane makes dihedral angles of 56.86?(15), 68.83?(15) and 83.75?(15)° with the dichloro-, nitro- and methoxy-substituted benzene rings, respectively. In the crystal, molecules are linked by pairs of C—H?O hydrogen bonds, forming inversion dimers with R 2 2(10) loops. The dimers are linked by further C—H?O hydrogen bonds, forming sheets lying parallel to (001). The molecular packing is further stabilized by C—H?? interactions.