Synthesis, crystal structure and Hirshfeld surface analysis of 2-phenyl-3-(prop-2-yn-1-yloxy)quinoxaline
In the title compound, C17H12N2O, the quinoxaline moiety shows deviations of 0.0288 (7) to − 0.0370 (7) Å from the mean plane (r.m.s. deviation of fitted atoms = 0.0223 Å ). In the crystal, corrugated layers two molecules thick are formed by C — H...N hydrogen bonds and π -stacking interactions. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - March 21, 2024 Category: Chemistry Authors: Abad, N. Mague, J.T. Alsubari, A. Essassi, E.M. Pourayoubi, M. Yahya Abdullah Alzahrani, A. Ramli, Y. Tags: crystal structure quinoxaline alkylation hydrogen bond π -stacking research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 6-imino-8-(4-methylphenyl)-1,3,4,6-tetrahydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbonitrile
In the ten-membered 1,3,4,6-tetrahydro-2H-pyrido[1,2-a]pyrimidine ring system of the title compound, C17H15N5, the 1,2-dihydropyridine ring is essentially planar (r.m.s. deviation = 0.001 Å ), while the 1,3-diazinane ring has a distorted twist-boat conformation. In the crystal, molecules are linked by N — H...N and C — H...N hydrogen bonds, forming a three-dimensional network. In addition, C — H... π interactions form layers parallel to the (100) plane. Thus, crystal-structure cohesion is ensured. According to a Hirshfeld surface study, H...H (40.4%), N...H/H...N (28.6%) and C...H/H...C (24.1%) interactions are...
Source: Acta Crystallographica Section E - March 21, 2024 Category: Chemistry Authors: Naghiyev, F.N. Khrustalev, V.N. Akkurt, M. Dobrokhotova, E.V. Bhattarai, A. Khalilov, A.N. Mamedov, İ .G. Tags: crystal structure 1,2-dihydropyridine ring 1,3-diazinane ring hydrogen bonds – H... π interactions Hirshfeld surface analysis research communications Source Type: research
Crystal structure of (S)-5-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-oxazolidinone
The structure of (S)-5-(3-acetyl-5-chloro-2-ethoxy-6-fluorophenyl)-2-oxazolidinone, C13H13ClFNO4, at 100 K has monoclinic (P21) symmetry. The compound has a polymeric structure propagated by a screw axis parallel to the b axis with N — H...O hydrogen bonding. It is of interest with respect to efforts in the synthesis of a candidate anticancer drug, parsaclisib. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - March 19, 2024 Category: Chemistry Authors: Li, V. Yap, G.P.A. Ni, C. Tags: crystal structure oxazolidinone parsaclib pharmaceutical kinase inhibitor anti-cancer drug research communications Source Type: research
Crystal structure of tetraphenyl phosphate tetrakis[dimethyl (2,2,2-trichloroacetyl)phosphoramidato]lutetium(III), PPh4[LuL4]
A lutetium(III) complex based on the anion of the ligand dimethyl (2,2,2-trichloroacetyl)phosphoramidate (HL) and tetraphenylphosphonium, of composition PPh4[LuL4] (L = CAPh = carbacylamidophosphate), or (C24H20)[Lu(C4H6Cl3NO4P)4], has been synthesized and structurally characterized. The X-ray diffraction study of the compound revealed that the lutetium ion is surrounded by four bis-chelating CAPh ligands, forming the complex anion [LuL4] − with a coordination number of 8[O] for LuIII, while PPh4+ serves as a counter-ion. The coordination geometry around the Lu3+ ion was determined to be a nearly perfect triangular dodec...
Source: Acta Crystallographica Section E - March 12, 2024 Category: Chemistry Authors: Struhatska, M.B. Ovchynnikov, V.A. Kariaka, N.S. Gawryszewska, P. Amirkhanov, V.M. Tags: crystal structure lanthanide carbacylamidophosphate CAPh rare-earth metals coordination compound tetrakis complex chelate ligand lutetium tetraphenylphosphonium cation research communications Source Type: research
Crystal structures of ten phosphane chalcogenide complexes of gold(III) chloride and bromide
The structures of ten phosphane chalcogenide complexes of gold(III) halides, with general formula R13 – nR2nPEAuX3 (R1 = t-butyl; R2 = i-propyl; n = 0 to 3; E = S or Se; X = Cl or Br) are presented. The eight possible chlorido derivatives are: 9a, n = 3, E = S; 10a, n = 2, E = S; 11a, n = 1, E = S; 12a, n = 0, E = S; 13a, n = 3, E = Se; 14a, n = 2, E = Se; 15a, n = 1, E = Se; and 16a, n = 0, E = Se, and the corresponding bromido derivatives are 9b – 16b in the same order. Structures were obtained for 9a, 10a (and a second polymorph 10aa), 11a (and its deuterochloroform monosolvate 11aa), 12a (as its dichloromethane mon...
Source: Acta Crystallographica Section E - March 12, 2024 Category: Chemistry Authors: Upmann, D. Bockfeld, D. Jones, P.G. T â rcoveanu, E. Tags: crystal structure gold(III) halides phosphane chalcogenides secondary interactions research communications Source Type: research
CoII-catalysed synthesis of N-(4-methoxyphenyl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-2-amine hemihydrochloride monohydrate
The title compound, C14H12N4O2 · 0.5HCl · H2O or H(C14H12N4O2)2+ · Cl − · 2H2O, arose from the unexpected cyclization of isonicotinoyl-N-phenyl hydrazine carbothioamide catalysed by cobalt(II) acetate. The organic molecule is almost planar and a symmetric N...H+...N hydrogen bond links two of them together, with the H atom lying on a crystallographic twofold axis. The extended structure features N — H...O and O — H...Cl hydrogen bonds, which generate [001] chains. Weak C — H...Cl interactions cross-link the chains. The chloride ion has site symmetry 2. The major contributions to the Hirshfeld surface are from H...
Source: Acta Crystallographica Section E - March 12, 2024 Category: Chemistry Authors: Gautam, R.N. Sonkar, S.P. Yadav, S. Nath, P. Bharty, M.K. Tags: 1,3,4-oxadiazole cyclo-desulfurization Hirshfeld surface analysis crystal structure research communications Source Type: research
Synthesis, crystal structure and Hirshfeld surface analysis of N-(6-acetyl-1-nitronaphthalen-2-yl)acetamide
The title compound, C14H12N2O4, was obtained from 2-acetyl-6-aminonaphthalene through two-step reactions of acetylation and nitration. The molecule comprises the naphthalene ring system consisting of functional systems bearing a acetyl group (C-2), a nitro group (C-5), and an acetylamino group (C-6). In the crystal, the molecules are assembled into two-dimensional sheet-like structures by intermolecular N — H...O and C — H...O hydrogen-bonding interactions. Hirshfeld surface analysis illustrates that the most important contributions to the crystal packing are from O...H/H...O (43.7%), H...H (31.0%), and C...H/H...C (8....
Source: Acta Crystallographica Section E - March 6, 2024 Category: Chemistry Authors: Shi, X.-W. Zheng, S.-J. Lu, Q.-Q. Li, G. Zhou, Y. Tags: crystal structure naphthalene ring hydrogen bonding Hirshfeld surface analysis research communications Source Type: research
The unanticipated oxidation of a tertiary amine in a tetracyclic glyoxal-cyclam condensate yielding zinc(II) coordinated to a sterically hindered amine oxide
The complex, trichlorido(1,4,11-triaza-8-azoniatetracyclo[6.6.2.04,16.011,15]hexadecane 1-oxide- κ O)zinc(II) monohydrate, [ZnCl3(C12H23N4O)] · H2O, (I), has monoclinic symmetry (space group P21/n) at 120 K. The zinc(II) center adopts a slightly distorted tetrahedral coordination geometry and is coordinated by three chlorine atoms and the oxygen atom of the oxidized tertiary amine of the tetracycle. The amine nitrogen atom, inside the ligand cleft, is protonated and forms a hydrogen bond to the oxygen of the amine oxide. Additional hydrogen-bonding interactions involve the protonated amine, the water solvate oxygen a...
Source: Acta Crystallographica Section E - March 6, 2024 Category: Chemistry Authors: Hubin, D.J. Cunningham, B.M. Hubin, T.J. Ebel, J.P. Krause, J.A. Oliver, A.G. Tags: crystal structure zinc(II) glyoxal-cyclam research communications Source Type: research
Crystal structure of 1-{4-[bis(4-methylphenyl)amino]phenyl}ethene-1,2,2-tricarbonitrile
The title compound, C25H18N4, crystallizes in the centrosymmetric orthorhombic space group Pbca, with eight molecules in the unit cell. The main feature noticeable in the structure is the impact of the tricyanovinyl (TCV) group in forcing partial planarity of the portion of the molecule carrying the TCV group and directing the molecular packing in the solid state, resulting in the formation of π -stacks of dimers within the unit cell. Short π – π stack closest atom-to-atom distances of 3.444 (15) Å are observed. Such motif patterns are favorable as they are thought to be conducive for better charge transport ...
Source: Acta Crystallographica Section E - February 29, 2024 Category: Chemistry Authors: Bader, M.M. Pham, P.-T. Tags: crystal structure donor/acceptor dyes triphenylamine tricyanovinyl research communications Source Type: research
Crystal structure of tetrakis( μ -2-hydroxy-3,5-diisopropylbenzoato)bis[(dimethyl sulfoxide)copper(II)]
Metal complexes of 3,5-diisopropylsalicylate are reported to have anti-inflammatory and anti-convulsant activities. The title binuclear copper complex, [Cu2(C13H17O3)4(C2H6OS)2] or [Cu(II)2(3,5-DIPS)4(DMSO)2], contains two five-coordinate copper atoms that are bridged by four 3,5-diisopropylsalicylate ligands and capped by two axial dimethyl sulfoxide (DMSO) moieties. Each copper atom is attached to four oxygen atoms in an almost square-planar fashion, with the addition of a DMSO ligand in an apical position leading to a square-pyramidal arrangement. The hydroxy group of the diisopropylsalicylate ligands participates in in...
Source: Acta Crystallographica Section E - February 27, 2024 Category: Chemistry Authors: Shlian, D.G. Summers, R.H. Martinez, K. Upmacis, R.K. Tags: crystal structure binuclear copper 3,5-diisopropylsalicylate dimethyl sulfoxide. research communications Source Type: research
‘ Young crystallographers ’ rejuvenate crystallography in Germany
Since its founding in 2013, the Young Crystallographers (YC) have become one of the most active working groups not only within their parent organization, the German Crystallographic Society (DGK), but also among other young crystallographers' groups in Europe and the world. The aim of the YC is and always has been to support early-career researchers in the diverse fields of crystallography and the rejuvenation of the field on a national scale. Over the past decade, we have curated events, platforms, and educational content tailored to foster collaboration and knowledge transfer among young crystallographers. In this articl...
Source: Acta Crystallographica Section E - February 27, 2024 Category: Chemistry Authors: Meurer, F. M ö bs, J. Nentwich, M. Weigel, T. W ö hrle, J.-P. Tags: education teaching young scientists crystallographic associations research communications Source Type: research
Crystal structure and characterization of a new one-dimensional copper(II) coordination polymer containing a 4-aminobenzoic acid ligand
A CuII coordination polymer, catena-poly[[[aquacopper(II)]-bis( μ -4-aminobenzoato)- κ 2N:O; κ 2O:N] monohydrate], {[Cu(pABA)2(H2O)] · H2O}n (pABA = p-aminobenzoate, C7H4NO2 − ), was synthesized and characterized. It exhibits a one-dimensional chain structure extended into a three-dimensional supramolecular assembly through hydrogen bonds and π – π interactions. While the twinned crystal shows a metrically orthorhombic lattice and an apparent space group Pbcm, the true symmetry is monoclinic (space group P2/c), with disordered Cu atoms and mixed roles of water molecules (aqua ligand/crystallization water). The lu...
Source: Acta Crystallographica Section E - February 20, 2024 Category: Chemistry Authors: Gogia, A. Novikov, E.M. Guzei, I.A. Fonari, M.S. Timofeeva, T.V. Tags: 4-aminobenzoic acid pABAH one-dimensional coordination polymer crystal structure research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 4-oxo-3-phenyl-2-sulfanylidene-5-(thiophen-2-yl)-3,4,7,8,9,10-hexahydro-2H-pyrido[1,6-a:2,3-d ′ ]dipyrimidine-6-carbonitrile
In the title compound, C21H15N5OS2, molecular pairs are linked by N — H...N hydrogen bonds along the c-axis direction and C — H...S and C — H...O hydrogen bonds along the b-axis direction, with R22(12) and R22(16) motifs, respectively, thus forming layers parallel to the (10\overline{4}) plane. In addition, C=S... π and C[triple-bond]N... π interactions between the layers ensure crystal cohesion. The Hirshfeld surface analysis indicates that the major contributions to the crystal packing are H...H (43.0%), C...H/H...C (16.9%), N...H/H...N (11.3%) and S...H/H...S (10.9%) interactions. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - February 20, 2024 Category: Chemistry Authors: Naghiyev, F.N. Khrustalev, V.N. Akkurt, M. Mamedov, H.M. Bhattarai, A. Khalilov, A.N. Mamedov, İ .G. Tags: crystal structure hydrogen bonds heterocycle Hirshfeld surface analysis research communications Source Type: research
Synthesis and crystal structures of bis[1-oxopyridin-2-olato(1 − )]bis(pentafluorophenyl)silicon(IV) – tetrahydrofuran – pentane (2/1/1), bis[1-oxopyridin-2-olato(1 − )]bis(p-tolyl)silicon(IV), and dimesitylbis[1-oxopyridin-2-olato(1 − )]silicon(IV)
The neutral organosilicon(IV) complex, (C6F5)2Si(OPO)2 (OPO = 1-oxopyridin-2-one, C5H4NO2), was synthesized from (C6F5)2Si(OCH3)2 and 2 equiv. of 1-hydroxypyridin-2-one in tetrahydrofuran (THF). Single crystals grown from the diffusion of n-pentane into a THF solution were identified as a THF hemisolvate and an n-pentane hemisolvate, (C6F5)2Si(OPO)2 · 0.5THF · 0.5C5H12 (1). p-Tolyl2Si(OPO)2 (2) and mesityl2Si(OPO)2 (3) crystallized directly from reaction mixtures of 2 equiv. of Me3Si(OPO) with p-tolyl2SiCl2 and mesityl2SiCl2, respectively, in acetonitrile. The oxygen-bonded carbon and nitrogen atoms of the OPO ligands in...
Source: Acta Crystallographica Section E - February 20, 2024 Category: Chemistry Authors: Kraft, B.M. Brennessel, W.W. Andrews, J.W. Viggiani, M.T. Kittrell, N.F. Heckman, M.T. Tags: crystal structure silicon pyridinone pyridine N-oxide research communications Source Type: research
Crystal structure of the tetraethylammonium salt of the non-steroidal anti-inflammatory drug nimesulide (polymorph II)
The crystal structure of the tetraethylammonium salt of the non-steroidal anti-inflammatory drug nimesulide (polymorph II) (systematic name: tetraethylammonium N-methanesulfonyl-4-nitro-2-phenoxyanilinide), C8H20N+ · C13H11N2O5S − , was determined using single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic space group P21/c with one tetraethylammonium cation and one nimesulide anion in the asymmetric unit. In the crystal, the ions are linked by C — H...N and C — H...O hydrogen bonds and C — H... π interactions. There are differences in the geometry of both the nimesulide anion and th...
Source: Acta Crystallographica Section E - February 20, 2024 Category: Chemistry Authors: Rybczy ń ska, M. Sikorski, A. Tags: nimesulide N-(4-nitro-2-phenoxyphenyl)methanesulfonamide tetraethylammonium salt API crystal structure polymorphism research communications Source Type: research
