Synthesis, crystal structure and anticancer activity of the complex chlorido( η 2-ethylene)(quinolin-8-olato- κ 2N,O)platinum(II) by experimental and theoretical methods
The complex [Pt(C9H6NO)Cl(C2H4)], (I), was synthesized and structurally characterized by ESI mass spectrometry, IR, NMR spectroscopy, DFT calculations and X-ray diffraction. The results showed that the deprotonated 8-hydroxyquinoline (C9H6NO) coordinates with the PtII atom via the N and O atoms while the ethylene coordinates in the η 2 manner and in the trans position compared to the coordinating N atom. The crystal packing is characterized by C — H...O, C — H... π , Cl... π and Pt... π interactions. Complex (I) showed high selective activity against Lu-1 and Hep-G2 cell lines with IC50 values of 0.8 and 0.4 µ...
Source: Acta Crystallographica Section E - April 30, 2024 Category: Chemistry Authors: Chi, N.T.T. Tuan Cuong, N. Thu Trang, T. Van Thong, P. Linh, N.T.B. Ly, N.T.K. Van Meervelt, L. Tags: platinum(II) complex crystal structure anticancer activity 8-hydroxyquinoline DFT research communications Source Type: research
Synthesis and crystal structures of N,2,4,6-tetramethylanilinium trifluoromethanesulfonate and N-isopropylidene-N,2,4,6-tetramethylanilinium trifluoromethanesulfonate
Two 2,4,6-trimethylaniline-based trifuloromethanesulfonate (trifluoromethanesulfonate) salts were synthesized and characterized by single-crystal X-ray diffraction. N,2,4,6-Tetramethylanilinium trifluoromethanesulfonate, [C10H14NH2+][CF3O3S − ] (1), was synthesized via methylation of 2,4,6-trimethylaniline. N-Isopropylidene-N,2,4,6-tetramethylanilinium trifluoromethanesulfonate, [C13H20N+][CF3O3S − ] (2), was synthesized in a two-step reaction where the imine, N-isopropylidene-2,4,6-trimethylaniline, was first prepared via a dehydration reaction to form the Schiff base, followed by methylation using methyl trifluoromet...
Source: Acta Crystallographica Section E - April 26, 2024 Category: Chemistry Authors: Stewart, J.W. Irons, E.M. Osorio Abanto, G. Zeller, M. Zaleski, C.M. Predecki, D.P. Tags: crystal structure iminium ion ammonium ion trifluoromethanesulfonate 2 – 4,6-trimethylaniline methylation N,2,4,6-tetramethylanilinium N-isopropylidene-N,2,4,6-tetramethylanilinium research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of (Z)-4-({[2-(benzo[b]thiophen-3-yl)cyclopent-1-en-1-yl]methyl}(phenyl)amino)-4-oxobut-2-enoic acid
In the title compound, C24H21NO3S, the cyclopentene ring adopts an envelope conformation. In the crystal, molecules are linked by C — H... π interactions, forming ribbons along the a axis. Intermolecular C — H...O hydrogen bonds connect these ribbons to each other, forming layers parallel to the (0\overline{1}1) plane. The molecular packing is strengthened by van der Waals interactions between the layers. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H 46.0%, C...H...
Source: Acta Crystallographica Section E - April 26, 2024 Category: Chemistry Authors: Yakovleva, E.D. Shelukho, E.R. Grigoriev, M.S. Hasanov, K.I. Sadikhova, N.D. Akkurt, M. Bhattarai, A. Tags: crystal structure acylation thienylallylamine maleic acid amide weak interaction Hirshfeld surface analysis research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(4-hydroxyphenyl)amino]-5,5-diphenyl-1H-imidazol-4(5H)-one
In the title molecule, C21H17N3O2, the five-membered ring is slightly ruffled and dihedral angles between the pendant six-membered rings and the central, five-membered ring vary between 50.78 (4) and 86.78 (10) ° . The exocyclic nitrogen lone pair is involved in conjugated π bonding to the five-membered ring. In the crystal, a layered structure is generated by O — H...N and N — H...O hydrogen bonds plus C — H... π (ring) and weak π -stacking interactions. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - April 26, 2024 Category: Chemistry Authors: El Moutaouakil Ala Allah, A. Guerrab, W. Mague, J.T. Alsubari, A. Alzahrani, A.Y.A. Ramli, Y. Tags: crystal structure hydrogen bond — H... π (ring) interaction amine dihydroimidazolone hydantoin research communications Source Type: research
Synthesis and crystal structure of (NH4)[Ni3(HAsO4)(AsO4)(OH)2]
The title compound, ammonium trinickel(II) hydrogen arsenate arsenate dihydroxide, was synthesized under hydrothermal conditions. Its crystal structure is isotypic with that of K[Cu3(HAsO4)(AsO4)(OH)2] and is characterized by pseudo-hexagonal (001) 2 ∞ [Ni3As2O18/3(OH)6/3O1/1(OH)1/1] − layers formed from vertex- and edge-sharing [NiO4(OH)2] octahedra and [AsO3.5(OH)0.5] tetrahedra as the building units. The hydrogen atom of the OH group shows occupational disorder and was refined with a site occupation factor of 1/2, indicating the equal presence of [HAsO4]2 – and [AsO4]3 – groups. Strong asymmetric hydrogen bonds ...
Source: Acta Crystallographica Section E - April 26, 2024 Category: Chemistry Authors: Eder, F. Weil, M. Tags: crystal structure layered structure nickel hydrogen bonding arsenate(V) disorder isotypism structural comparison research communications Source Type: research
Dimeric ethyltin(IV) – dibromide – hydroxide – N,N-dimethylformamide
Di- μ -hydroxido-bis[dibromido(dimethylformamide- κ O)ethyltin(IV)], [Sn2Br4(C2H5)2(OH)2(C3H7NO)2], was prepared from ethyltin(IV) bromide and N,N-dimethylformamide (DMF) in air. The crystal structure exhibits the typical structural features of dimeric Lewis-base-stabilized monoorganotin(IV) – dihalide – hydroxides, RSnHal2(OH), i.e. two octahedrally coordinated Sn atoms are linked together via two bridging hydroxide groups, resulting in a centrosymmetric four-membered rhomboid-like Sn – OH ring with acute angles at the Sn atom, obtuse angles at the O atoms and two different tin – oxygen bond lengths. With the sh...
Source: Acta Crystallographica Section E - April 26, 2024 Category: Chemistry Authors: Klecker, C.J. Reuter, H. Tags: crystal structure monoorganotin(IV) dihalide hydroxide hydrolysis trans-strengthening hydrogen bonds DMF research communications Source Type: research
Crystal structures of fourteen halochalcogenylphosphonium tetrahalogenidoaurates(III)
The structures of fourteen halochalcogenylphosphonium tetrahalogenidoaurates(III), phosphane chalcogenide derivatives with general formula [R13 – nR2nPEX][AuX4] (R1 = t-butyl; R2 = isopropyl; n = 0 to 3; E = S or Se; X = Cl or Br) are presented. The eight possible chlorido derivatives are: 17a, n = 3, E = S; 18a, n = 2, E = S; 19a, n = 1, E = S; 20a, n = 0, E = S; 21a, n = 3, E = Se; 22a, n = 2, E = Se; 23a, n = 1, E = Se; and 24a, n = 0, E = Se, and the corresponding bromido derivatives are 17b – 24b in the same order. Structures were obtained for all compounds except for the tri-t-butyl derivatives 24a and 24b. Isoty...
Source: Acta Crystallographica Section E - April 23, 2024 Category: Chemistry Authors: Upmann, D. Bockfeld, D. Jones, P.G. T â rcoveanu, E. Tags: crystal structure gold halochalcogenylphosphonium secondary interactions research communications Source Type: research
Crystal structure of (E)-N-(4-bromophenyl)-2-cyano-3-[3-(2-methylpropyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enamide
The structure of the title compound, C23H21BrN4O, contains two independent molecules connected by hydrogen bonds of the type Namide — H...N[triple-bond]C to form a dimer. The configuration at the exocyclic C=C double bond is E. The molecules are roughly planar except for the isopropyl groups. There are minor differences in the orientations of these groups and the phenyl rings at N1. The dimers are further linked by ‘ weak ’ hydrogen bonds, two each of the types Hphenyl...O=C (H...O = 2.50, 2.51 Å ) and Hphenyl...Br (H...Br = 2.89, 2.91 Å ), to form ribbons parallel to the b and c axes, respectively. The stu...
Source: Acta Crystallographica Section E - April 23, 2024 Category: Chemistry Authors: Abu-Zaied, M.A. Mohamed-Ezzat, R.A. Elgemeie, G.H. Jones, P.G. Tags: pyrazole acrylamide hydrogen bonds twinning crystal structure research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-[(1Z,3E)-1-cyano-2,4-diphenylpenta-1,3-dien-1-yl]pyridine-3,5-dicarbonitrile monohydrate
The asymmetric unit of the title compound, C25H18N6 · H2O, comproses two molecules (I and II), together with a water molecule. The terminal phenyl groups attached to the methyl groups of the molecules I and II do not overlap completely, but are approximately perpendicular. In the crystal, the molecules are connected by N — H...N, C — H...N, O — H...N and N — H...O hydrogen bonds with each other directly and through water molecules, forming layers parallel to the (001) plane. C — H... π interactions between these layers ensure the cohesion of the crystal structure. A Hirshfeld surface analysis indicates that H.....
Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: Mamedov, İ .G. Khrustalev, V.N. Akkurt, M. Kerimli, F.S. Bhattarai, A. Khalilov, A.N. Naghiyev, F.N. Tags: crystal structure hydrogen bonds pyridine ring — H... π interactions Hirshfeld surface analysis research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of 4-{(1E)-1-[(carbamothioylamino)imino]ethyl}phenyl propanoate
The title compound, C12H15N3O2S, adopts an E configuration with respect to the C=N bond. The propionate group adopts an antiperiplanar (ap) conformation. There are short intramolecular N — H...N and C — H...O contacts, forming S(5) and S(6) ring motifs, respectively. In the crystal, molecules are connected into ribbons extending parallel to [010] by pairs of N — H...S interactions, forming rings with R22(8) graph-set motifs, and by pairs of C — H...S interactions, where rings with the graph-set motif R21(7) are observed. The O atom of the carbonyl group is disordered over two positions, with a refined occupancy rat...
Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: Madhan, S. NizamMohideen, M. Viswanathan, V. Karthik Ananth, M. Narasimhan, S. Tags: crystal structure thiosemicarbazone propionate hydrogen bonding Hirshfeld surface analysis two-dimensional fingerprint research communications Source Type: research
Structure of the five-coordinate CoII complex (1H-imidazole){tris[(1-benzyltriazol-4-yl- κ N3)methyl]amine- κ N}cobalt(II) bis(tetrafluoroborate)
The title compound, [Co(C3H4N2)(C30H30N10)](BF4)2, is a five-coordinate CoII complex based on the neutral ligands tris[(1-benzyltriazol-4-yl)methyl]amine (tbta) and imidazole. It exhibits a distorted trigonal bipyramidal geometry in which the equatorial positions are occupied by the three N-atom donors from the triazole rings of the tripodal tbta ligand. The apical amine N-atom donor of tbta and the N-atom donor of the imidazole ligand occupy the axial positions of the coordination sphere. Two tetrafluoroborate anions provide charge balance in the crystal. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: Batra, V. Reed, G.C. Tierney, D.L. Tags: cobalt(II) five-coordinate tbta imidazole crystal structure research communications Source Type: research
Synthesis, crystal structure and thermal properties of the dinuclear complex bis( μ -4-methylpyridine N-oxide- κ 2O:O)bis[(methanol- κ O)(4-methylpyridine N-oxide- κ O)bis(thiocyanato- κ N)cobalt(II)]
Reaction of Co(NCS)2 with 4-methylpyridine N-oxide in methanol leads to the formation of crystals of the title compound, [Co2(NCS)4(C6H7NO)4(CH4O)2] or Co2(NCS)4(4-methylpyridine N-oxide)4(methanol)2. The asymmetric unit consist of one CoII cation, two thiocyanate anions, two 4-methylpyridine N-oxide coligands and one methanol molecule in general positions. The H atoms of one of the methyl groups are disordered and were refined using a split model. The CoII cations octahedrally coordinate two terminal N-bonded thiocyanate anions, three 4-methylpyridine N-oxide coligands and one methanol molecule. Each two CoII cations are ...
Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: N ä ther, C. Jess, I. Tags: synthesis crystal structure thermal properties cobalt thiocyanate coordination compound 4-methylpyridine N-oxide research communications Source Type: research
Crystal structures of trichlorido(4-methylpiperidine)gold(III) and two polymorphs of tribromido(4-methylpiperidine)gold(III)
Trichlorido(4-methylpiperidine)gold(III), [AuCl3(C6H13N)], 1, crystallizes in Pbca with Z = 8. Tribromido(4-methylpiperidine)gold(III), [AuBr3(C6H13N)], 2, crystallizes as two polymorphs, 2a in Pnma with Z = 4 (imposed mirror symmetry) and 2b, which is isotypic to 1. The Au — N bonds trans to Cl are somewhat shorter than those trans to Br, and the Au — Cl bonds trans to N are longer than those cis to N, whereas the Au — Br bonds trans to N are slightly shorter than the cis bonds. The methyl and AuX3 groups (X = halogen) occupy equatorial positions at the six-membered ring. The packing of all three structures involves...
Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: D ö ring, C. Jones, P.G. Tags: crystal structure gold methylpiperidine hydrogen bonds polymorph research communications Source Type: research
Bis[tris(diisobutyldithiocarbamato)- μ 3-sulfido-tri- μ 2-disulfido-trimolybdenum(IV)] sulfide tetrahydrofuran monosolvate
The title compound, [Mo3(C9H18NS2)3(S2)3S]2S, crystallizes on a general position in the monoclinic space group P21/n (No. 14). The cationic [Mo3S7(S2CNiBu2)3]+ fragments are joined by a monosulfide dianion that forms close S...S contacts to each of the disulfide ligands on the side of the Mo3 plane opposite the μ 32 − ligand. The two Mo3 planes are inclined at an angle of 40.637 (15) ° , which gives the assembly an open clamshell-like appearance. One μ 6-S2 − ...S22 − contact, at 2.4849 (14) Å , is appreciably shorter than the remaining five, which are in the range 2.7252 (13) – 2.8077 (14) ...
Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: Fraker, A. Donahue, J.P. McSkimming, A. Tags: molybdenum sulfide cluster dithiocarbamate ligand μ 6-sulfide ligand crystal structure research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of (1H-imidazole- κ N3)[4-methyl-2-({[2-oxido-5-(2-phenyldiazen-1-yl)phenyl]methylidene}amino)pentanoate- κ 3O,N,O ′ ]copper(II)
The title copper(II) complex, [Cu(C18H19N3O3)(C3H4N2)], consists of a tridentate ligand synthesized from l-leucine and azobenzene-salicylaldehyde. One imidazole molecule is additionally coordinated to the copper(II) ion in the equatorial plane. The crystal structure features N — H...O hydrogen bonds. A Hirshfeld surface analysis indicates that the most important contributions to the packing are from H...H (52.0%) and C...H/H...C (17.9%) contacts. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - April 11, 2024 Category: Chemistry Authors: Kaneda, A. Suzuki, S. Nakane, D. Kashiwagi, Y. Akitsu, T. Tags: Schiff base ligand copper(II) complex amino acid Azobenzene Hirshfeld analysis crystal structure research communications Source Type: research
