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    Crystal structure and Hirshfeld analysis of di-tert-butyl 2, 2?-[(ethylazanediyl) bis (methylene)] bis (1H-pyrrole-1-carboxylate)
    (2020) Kvyatkovskaya, Elizaveta A; Atioğlu, Zeliha; Akkurt, Mehmet; Epifanova, Polina P; Valchuk, Karina S; Khrustalev, Victor N.; Bhattarai, Ajaya
    The title compound, C22H33N3O4, crystallizes in the triclinic space group P\overline{1} with two molecules in a unit cell. The two pyrrole rings are essentially planar (r.m.s. deviation = 0.002?Å) and they form a dihedral angle of 81.24?(10)° with each other. The crystal packing is stabilized by C—H?? interactions and ?–? stacking interactions, forming a three-dimensional network. The Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that the most important contributions for the crystal packing are from H?H (74.3%), C?H/H?C (11.5%) and O?H/H?O (9.1%) contacts.
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    Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-dichloro-1-(4-methylphenyl)ethenyl]-2- (4-methoxyphenyl)diazene
    (2021) Shikhaliyev, Namiq Q.; Atioğlu, Zeliha; Akkurt, Mehmet; Qacar, Ayten M.; Askerov, Rizvan K.; Bhattarai, Ajaya
    The asymmetric unit of the title compound, C16H14Cl2N2O, comprises two similar molecules, A and B, in which the dihedral angles between the two aromatic rings are 70.1 (3) and 73.2 (2) , respectively. The crystal structure features short C—H Cl and C—H O contacts and C—H and van der Waals interactions. The title compound was refined as a two-component nonmerohedral twin, BASF 0.1076 (5). The Hirshfeld surface analysis and twodimensional fingerprint plots show that H H (38.2% for molecule A; 36.0% for molecule B), Cl H/H Cl (24.6% for molecule A; 26.7% for molecule B) and C H/H C (20.0% for molecule A; 20.2% for molecule B) interactions are the most important contributors to the crystal packing.
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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 …
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    Crystal structure and Hirshfeld surface analysis of 1, 3-bis {2, 2-dichloro-1-[(E)-phenyldiazenyl] ethenyl} benzene
    (2021) Shikhaliyev, Namiq Q.; Atioğlu, Zeliha; Akkurt, Mehmet; Ahmadova, Nigar E.; Askerov, Rizvan K.; Bhattarai, Ajaya
    In the molecule of the title compound, C22H14Cl4N4, the central benzene ring makes dihedral angles of 77.03?(9) and 81.42?(9)° with the two approximately planar 2,2-dichloro-1-[(E)-phenyldiazenyl]vinyl groups. In the crystal, molecules are linked by C—H??, C—Cl??, Cl?Cl and Cl?H interactions, forming a three-dimensional network. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H?H (30.4%), C?H/H?C (20.4%), Cl?H/H?Cl (19.4%), Cl?Cl (7.8%) and Cl?C/C?Cl (7.3%) interactions.
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    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 …
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    Crystal structure and Hirshfeld surface analysis of 2,2,2-trichloro-N,N-bis{[(1RS,4SR)-1,4-dihydro-1,4-epoxynaphthalen-1-yl]methyl}acetamide
    (2021) Atioğlu, Zeliha; Akkurt, Mehmet; Mammadova, Gunay Z; Bhattarai, Ajaya
    In the title compound, C24H18Cl3NO3, the tetrahydrofuran rings adopt envelope conformations. In the crystal, C-H center dot center dot center dot O hydrogen bonds connect molecules, generating layers parallel to the (001) plane. These layers are connected along the c-axis direction by C-H center dot center dot center dot pi interactions. The packing is further stabilized by interlayer van der Waals and interhalogen interactions. The most important contributions to the surface contacts are from H center dot center dot center dot H (36.8%), Cl center dot center dot center dot H/H center dot center dot center dot Cl (26.6%), C center dot center dot center dot H/H center dot center dot center dot C (18.8%) and O center dot center dot center dot H/H center dot center dot center dot O (11.3%) interactions, as concluded from a Hirshfeld surface analysis.
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    Crystal structure and Hirshfeld surface analysis of 2,2,2-trifluoro-1-(7-methylimidazo[1,2-a]pyridin-3- yl)ethan-1-one
    (2022) Guseinov, Firudin I.; Kobrakov, Konstantin I.; Ugrak, Bogdan I.; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya
    The bicyclic imidazo[1,2-a]pyridine core in the molecule of the title compound, C10H7F3N2O, is planar within 0.004 (1) A ° . In the crystal, the molecules are linked by pairs of C—H N and C—H O hydrogen bonds, forming strips. These strips are connected by the F F contacts into layers, which are further joined by – stacking interactions. The Hirshfeld surface analysis and fingerprint plots reveal that molecular packing is governed by F H/H F (31.6%), H H (16.8%), C H/H C (13.8%) and O H/H O (8.5%) contacts. 1. Chemical context The imidazo[1,2-a]pyridine synthon is one of the important fused bicyclic 5–6 heterocycles and it is recognized as a ‘drug prejudice’ scaffold because of its wide range of applications in medicinal chemistry (Bagdi et al., 2015). This synthon is also useful in coordination chemistry and catalysis because of its coordination ability and non-covalent donor–acceptor bonding (Guseinov et al., 2022; Ma et al., 2020, 2021; Mahmudov et al., 2020, 2021). Synthesis of this synthon from easily available chemicals is desirable due to its importance in the various branches of chemistry (Bagdi et al., 2015). Along with this, intermolecular interactions organize molecular architectures, which play a crucial role in synthesis, catalysis, micellization, etc. (Gurbanov et al., 2020a,b; Kopylovich et al., 2011; Ma et al., 2017a,b). The non-covalent bond–acceptor ability of both nitrogen atoms in the imidazo[1,2-a]pyridine synthon can be used in crystal engineering and in the design of dyes and other materials (Maharramov et al., 2018; Mizar et al., 2012; Shixaliyev et al., 2014; Shikhaliyev et al., 2018, 2019). Herein, we report a one-pot synthesis of 2,2,2-trifluoro-1-(7- methylimidazo[1,2-a]pyridin-3-yl)ethan-1-one (I) from (E/Z)- 3-bromo-1,1,1-trifluoro-4-isopropoxybut-3-en-2-one and 4-methylpyridin-2-amine, which provides multiple intermolecular non-covalent
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    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.
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    Crystal structure and Hirshfeld surface analysis of 3-[2-(3,5-dimethylphenyl)hydrazinylidene]benzofuran- 2(3H)-one
    (2021) Atioğlu, Zeliha; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Askerova, Ulviyya F.; Mukhtarova, Sevinc H.; Askerov, Rizvan K.; Bhattarai, Ajaya
    In the title compound, C16H14N2O2, the 2,3-dihydro-1-benzofuran ring system is essentially planar and makes a dihedral angle of 3.69 (7) with the dimethylphenyl ring. The molecular conformation is stabilized by an intramolecular N— H O hydrogen bond with an S(6) ring motif. In the crystal, molecules are connected by C—H and – stacking interactions, forming a layer lying parallel to the (111) plane. One methyl group is disordered over two orientations, with occupancies of 0.67 (4) and 0.33 (4). Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H H (51.2%), O H/H O (17.9%), C H/H C (15.2%) and C C (8.1%) contacts.
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    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.
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    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.
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    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.
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    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.
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    Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-yl-idene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.124-hydrate
    (2021) Atioğlu, Zeliha; Akkurt, Mehmet; Mammadova, Gunay Z; Huseynov, Fatali E; Hajiyeva, Sevinj R; Shamilov, NT; Bhattarai, Ajaya
    In the crystal, the whole molecule of the title compound, C14H12N4O7·0.224H2O, is nearly planar with a maximum deviation from the least-squares plane of 0.352?(1)?Å. The molecular conformation is stabilized by an intramolecular N—H?O hydrogen bond, generating an S(6) ring motif. In the crystal, molecules are linked by centrosymmetric pairs of N—H?O hydrogen bonds, forming ribbons along the c-axis direction. These ribbons connected by van der Waals contacts, forming sheets parallel to the ac plane. There are also intermolecular van der Waals contacts and and C—H?? interactions between the sheets. A Hirshfeld surface analysis indicates that the most prevalent interactions are O?H/H?O (41.2%), H?H (19.2%), C?H/H?C (12.2%) and C?O/ O?C (8.4%).
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    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.
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    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.
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    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 …
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    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.