Synthesis, characterization, and crystal structure of 2-(2-azidophenyl)-3-oxo-3H-indole 1-oxide
An attempt to explore the reactivity of the nitro group in the presence of gold catalysis in comparison to the azide group yielded intriguing results. Surprisingly, only the nitro group exhibited reactivity, ultimately giving rise to the formation of the title isatogen, C14H8N4O2. In the crystal structure, weak C — H...O hydrogen bonds and π – π stacking interactions link the molecules. The structure exhibits disorder of the molecule. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - February 20, 2024 Category: Chemistry Authors: Dhote, P. Tothadi, S. Ramana, C.V. Tags: crystal structure isatogen reactivity hydrogen bonding research communications Source Type: research
Crystal structures of sulfonamide protected bicyclic guanidines: (S)-8-{[(tert-butyldimethylsilyl)oxy]methyl}-1-[(2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl]-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidin-1-ium trifluoromethanesulfonate and (S)-8-(iodomethyl)-1-tosyl-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidin-1-ium iodide
Two compounds, (S)-8-{[(tert-butyldimethylsilyl)oxy]methyl}-1-[(2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl]-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidin-1-ium trifluoromethanesulfonate, C27H46N3O4SSi+ · CF3O3S − , (1) and (S)-8-(iodomethyl)-1-tosyl-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidin-1-ium iodide, C15H21IN3O2S+ · I − , (2), have been synthesized and characterized. They are bicyclic guanidinium salts and were synthesized from N-(tert-butoxycarbonyl)-l-methionine (Boc-l-Met-OH). The guanidine is protected by a 2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl (Pbf, 1) or a tosyl (2) gr...
Source: Acta Crystallographica Section E - February 20, 2024 Category: Chemistry Authors: Alaboosh, J.M.H. Hill, S.P. Kariuki, B.M. Redman, J.E. Tags: crystal structure bicyclic guanidine Pbf tosyl research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 3-phenyl-1-{3-[(3-phenylquinoxalin-2-yl)oxy]propyl}-1,2-dihydroquinoxalin-2-one
In the title compound, C31H24N4O2, the quinoxaline units are distinctly non-planar and twisted end-to-end. In the crystal, C — H...O and C — H...N hydrogen bonds link the molecules into chains extending along the a-axis direction. The chains are linked through π -stacking interactions between inversion-related quinoxaline moieties. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - February 20, 2024 Category: Chemistry Authors: Abad, N. Mague, J.T. Alsubari, A. Essassi, E.M. Alzahrani, A.Y.A. Ramli, Y. Tags: crystal structure quinoxaline alkylation hydrogen bond π -stacking Hirshfeld surface analysis research communications Source Type: research
Crystal structure of the sodium salt of mesotrione: a triketone herbicide
The crystal structure of the sodium salt of mesotrione, namely, catena-poly[[sodium- μ 3-2-[(4-methanesulfonyl-2-nitrophenyl)carbonyl]-3-oxocyclohex-1-en-1-olato] ethanol monosolvate], {[Na(C14H12NO7S)]C2H5OH}n, is described. The X-ray structural analysis results reveal that the coordination sphere is established by two chelating O atoms, the O atom of the coordinated ethanol molecule, and an O atom from the methylsulfonyl group of a neighboring molecule. Simultaneously, an O atom of the cyclohexane fragment serves as a bridge to a neighboring sodium ion, forming a flat Na – O – Na – O quadrangle, thereby forming a ...
Source: Acta Crystallographica Section E - February 16, 2024 Category: Chemistry Authors: Bereziuk, O. Gubina, K. Trush, V. Ovchynnikov, V. Tags: mesotrione herbicides sodium salt crystal structure TGA analysis research communications Source Type: research
Omadacycline dihydrate, C29H40N4O7 · 2H2O, from X-ray powder diffraction data
The crystal structure of the title compound {systematic name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide dihydrate, C29H40N4O7 · 2H2O} has been solved and refined using synchrotron X-ray powder diffraction data: it crystallizes in space group R3 with a = 24.34430 (7), c = 14.55212 (4) Å , V = 7468.81 (2) Å 3 and Z = 9. Most of the hydrogen bonds are intramolecular, but two classical N — H...O intermolecular hydrogen bonds (along with probable weak C — H...O and C — H...N hydroge...
Source: Acta Crystallographica Section E - February 16, 2024 Category: Chemistry Authors: Kaduk, J.A. Boaz, N.C. Gates-Rector, S. Gindhart, A.M. Blanton, T.N. Tags: powder diffraction omadacycline Nuzyra Rietveld refinement research communications Source Type: research
Crystal structure of 4-(benzo[d]thiazol-2-yl)-1,2-dimethyl-1H-pyrazol-3(2H)-one
In the title compound, C12H11N3OS, the interplanar angle between the pyrazole and benzothiazole rings is 3.31 (7) ° . In the three-dimensional molecular packing, the carbonyl oxygen acts as acceptor to four C — H donors (with one H...O as short as 2.25 Å ), while one methyl hydrogen is part of the three-centre system H...(S, O). A double layer structure parallel to (\overline{1}01) can be recognized as a subsection of the packing. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - February 16, 2024 Category: Chemistry Authors: Elboshi, H.A. Azzam, R.A. Elgemeie, G.H. Jones, P.G. Tags: crystal structure benzothiazole pyrazolone weak hydrogen bonds research communications Source Type: research
Syntheses, characterizations, crystal structures and Hirshfeld surface analyses of methyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, isopropyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate and tert-butyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
The crystal structures and Hirshfeld surface analyses of three similar compounds are reported. Methyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, (C21H23F2NO4), (I), crystallizes in the monoclinic space group C2/c with Z = 8, while isopropyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, (C23H27F2NO4), (II) and tert-butyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, (C24H29F2NO4), (III) crystallize in the orthorhombic space group Pbca with Z = 8. In the crystal struct...
Source: Acta Crystallographica Section E - February 8, 2024 Category: Chemistry Authors: Y ı ld ı r ı m, S. Ö . Akkurt, M. Pehlivanlar, E. Ç etin, G. Ş im ş ek, R. Butcher, R.J. Bhattarai, A. Tags: crystal structure 1,4-dihydropyridine ring cyclohexene ring quinoline ring system disorder van der Waals interactions Hirshfeld surface analysis research communications Source Type: research
Crystal structure of diethylammonium dioxido{Z)-N-[(pyridin-2-yl)carbonylazanidyl]pyridine-2-carboximidato}vanadate(1 − ) monohydrate
The title compound, (C4H12N)[V(C12H8N4O2)O2] · H2O, was synthesized via aerial oxidation on refluxing picolinohydrazide with ethyl picolinate followed by addition of VIVO(acac)2 and diethylamine in methanol. It crystallizes in the triclinic crystal system in space group P\overline{1}. In the complex anion, the dioxidovanadium(V) moiety exhibits a distorted square-pyramidal geometry. In the crystal, extensive hydrogen bonding links the water molecule to two complex anions and one diethylammonium ion. One of the CH2 groups in the diethylamine is disordered over two sets of sites in a 0.7:0.3 ratio. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - February 8, 2024 Category: Chemistry Authors: Mondal, B. Tags: crystal structure dioxidovanadium(V) O,N,O -donor Schiff-base hydrogen bond research communications Source Type: research
[4-(2-Aminoethyl)morpholine- κ 2N,N ′ ]dibromidocadmium(II): synthesis, crystal structure and Hirshfeld surface analysis
The title compound, [CdBr2(C6H14N2O)], was synthesized upon complexation of 4-(2-aminoethyl)morpholine and cadmium(II) bromide tetrahydrate at 303 K. It crystallizes as a centrosymmetric dimer, with one cadmium atom, two bromine atoms and one N,N ′ -bidentate 4-(2-aminoethyl)morpholine ligand in the asymmetric unit. The metal atom is six-coordinated and has a distorted octahedral geometry. In the crystal, O...Cd interactions link the dimers into a polymeric double chain and intermolecular C — H...O hydrogen bonds form R22(6) ring motifs. Further C — H...Br and N — H...Br hydrogen bonds link the components into ...
Source: Acta Crystallographica Section E - February 8, 2024 Category: Chemistry Authors: Chidambaranathan, B. Sivaraj, S. Vijayamathubalan, P. Abraham Rajasekar, S. Selvakumar, S. Tags: crystal structure morpholine ligand Hirshfeld surface analysis FTIR NMR research communications Source Type: research
Structural characterization of a new samarium – sodium heterometallic coordination polymer
Lanthanide-containing materials are of interest in the field of crystal engineering because of their unique properties and distinct structure types. In this context, a new samarium – sodium heterometallic coordination polymer, poly[tetrakis( μ 2-2-formyl-6-methoxyphenolato)samarium(III)sodium(I)], {[SmNa(C8H7O3)4] · solvent}n (Sm-1), was synthesized and crystallized via slow evaporation from a mixture of ethanol and acetonitrile. The compound features alternating SmIII and NaI ions, which are linked by ortho-vanillin (o-vanillin) ligands to form a mono-periodic chain-like coordination polymer. The chains propagate alon...
Source: Acta Crystallographica Section E - February 6, 2024 Category: Chemistry Authors: Hastings, A.M. Williams, A. Surbella III, R.G. Hixon, A.E. Arteaga, A. Tags: crystal structure samarium o-vanillin coordination polymer lanthanide chemistry research communications Source Type: research
Synthesis and crystal structure of the adduct between 2-pyridylselenyl chloride and isobutyronitrile
The reaction between 2-pyridylselenenyl chloride and isobutyronitrile results in the formation of the corresponding cationic pyridinium-fused 1,2,4-selenodiazole, namely, 3-(propan-2-yl)-1,2,4-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ylium chloride, C9H11N2Se+ · Cl − , in high yield (89%). The structure of the compound, established by means of single-crystal X-ray analysis at 100 K, has monoclinic (P21/c) symmetry and revealed the presence of bifurcated chalcogen-hydrogen bonding Se...Cl − ...H — Cl, and these non-covalent contacts were analysed by DFT calculations followed by a topological analysis of the electron-...
Source: Acta Crystallographica Section E - February 6, 2024 Category: Chemistry Authors: Temesgen, A.W. Sapronov, A.A. Kubasov, A.S. Novikov, A.S. Le, T.A. Tskhovrebov, A.G. Tags: crystal structure chalcogen-hydrogen bonding 1,2,4-selenodiazole research communications Source Type: research
Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-nitrophenyl)maleimide
The title compound [systematic name: 1-(2-nitrophenyl)pyrrole-2,5-dione], C10H6N2O4, crystallizes in the monoclinic system (space group P21/n) with two molecules in the asymmetric unit, which are linked by C — H...O hydrogen bonds. Hirshfeld surface analysis showed that the most significant contributions to the crystal packing are from H...O/O...H, H...C/C...H and H...H interactions, which contribute 54.7%, 15.2% and 15.6%, respectively. A DFT study was conducted using three different levels of theory [(B3LYP/6 – 311+G(d,p), wB97XD/Def2TZVPP and LC-wpbe/6 – 311(2 d,2p)] in order to determine the stability, struct...
Source: Acta Crystallographica Section E - February 2, 2024 Category: Chemistry Authors: Montoya-Garcia, M. Cortes-Hernandez, H. D'Vries, R. Valencia-Sanchez, H. Tags: crystal structure nitrophenylmaleimide Hirsfeld surface analysis 1-(2-nitrophenyl)-1H-pyrrole-2,5-dione research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of (Z)-N-{chloro[(4-ferrocenylphenyl)imino]methyl}-4-ferrocenylaniline N,N-dimethylformamide monosolvate
The title molecule, [Fe2(C5H5)2(C23H17ClN2)] · C3H7NO, is twisted end to end and the central N/C/N unit is disordered. In the crystal, several C — H... π (ring) interactions lead to the formation of layers, which are connected by further C — H... π (ring) interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (60.2%) and H...C/C...H (27.0%) interactions. Hydrogen bonding, C — H... π (ring) interactions and van der Waals interactions dominate the crystal packing. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - February 2, 2024 Category: Chemistry Authors: Sghyar, R. Bentama, A. Haoudi, A. Mazzah, A. Mague, J.T. H ö kelek, T. EL Hadrami, E.M. Sebbar, N.K. Tags: crystal structure ferrocene carbamidic chloride hydrogen bond — H... π (ring) interactions research communications Source Type: research
Crystal structure, Hirsfeld surface analysis and DFT study of N-(2-nitrophenyl)maleimide
The title compound [systematic name: 1-(2-nitrophenyl)pyrrole-2,5-dione], C10H6N2O4, crystallizes in the monoclinic system (space group P21/n) with two molecules in the asymmetric unit, which are linked by C — H...O hydrogen bonds. Hirshfeld surface analysis showed that the most significant contributions to the crystal packing are from H...O/O...H, H...C/C...H and H...H interactions, which contribute 54.7%, 15.2% and 15.6%, respectively. A DFT study was conducted using three different levels of theory [(B3LYP/6 – 311+G(d,p), wB97XD/Def2TZVPP and LC-wpbe/6 – 311(2 d,2p)] in order to determine the stability, struct...
Source: Acta Crystallographica Section E - February 2, 2024 Category: Chemistry Authors: Montoya-Garcia, M. Cortes-Hernandez, H. D'Vries, R. Valencia-Sanchez, H. Tags: crystal structure nitrophenylmaleimide Hirsfeld surface analysis 1-(2-nitrophenyl)-1H-pyrrole-2,5-dione research communications Source Type: research
Crystal structure, Hirshfeld surface analysis, crystal voids, interaction energy calculations and energy frameworks and DFT calculations of ethyl 2-cyano-3-(3-hydroxy-5-methyl-1H-pyrazol-4-yl)-3-phenylpropanoate
The title compound, C16H17N3O3, is racemic as it crystallizes in a centrosymmetric space group (P\overline{1}), although the trans disposition of substituents about the central C — C bond is established. The five- and six-membered rings are oriented at a dihedral angle of 75.88 (8) ° . In the crystal, N — H...N hydrogen bonds form chains of molecules extending along the c-axis direction that are connected by inversion-related pairs of O — H...N into ribbons. The ribbons are linked by C — H... π (ring) interactions, forming layers parallel to the ab plane. A Hirshfeld surface analysis indicates that the most i...
Source: Acta Crystallographica Section E - January 31, 2024 Category: Chemistry Authors: Ait Elmachkouri, Y. Irrou, E. El Monfalouti, H. Mazzah, A. H ö kelek, T. Mague, J.T. Taha, M.L. Sebbar, N.K. Tags: crystal structure pyrazole — H... π (ring) interaction hydrogen bond research communications Source Type: research
