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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

March 2023 issue

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Cover illustration: Fluoroquinolones constitute an interesting group of compounds that have found applications as antibiotics due to their enhanced pharmacokinetic properties. They display high oral bioavailability, are well tolerated and can be used in a wide variety of infections. From the synthetic point of view, they are highly versatile since the basic fluoroquinolone skeleton can be substituted at different points at the same time. Certain types of substituents can render them useful in the treatment of mixed-origin infections and they may be good candidates as both antibacterial and antiviral agents. In this article, Vaksler et al. present the crystal structure of a potentially useful substituted fluoroquinolone, 1-benzyl-6-fluoro-3-[5-(4-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]-7-(piperidin-1-yl)quinolin-4-one. Molecular docking studies of its interactions with the active centres of macromolecules with anti-hepatitis B activity and anti-Covid-19 main protease activity indicate enhanced affinity, compared to the reference ligands. Hydrogen-bonding and hydrophobic interactions play an important role in the formation of complexes in the active sites of the selected targets. See: Vaksler, Hryhoriv, Ivanov, Kovalenko, Georgiyants & Langer [Acta Cryst. (2023). E78, 192–200].

modern approaches and tools for teaching crystallography


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A periodic-like table of the 230 space groups, a sweeping overview in the spirit of the periodic table of the chemical elements, is presented. It organizes the 73 symmorphic space groups along two non-orthogonal axes of point group symmetry and general position multiplicity that separates the crystal systems in discrete color fields. The remaining non-symmorphic groups, for reasons of graphical economy, are enumerated as `isotopes' of their parent symmorphic groups.

research communications


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The crystal structure of quaternary (Sn,Pb,Bi)Pt adopts the NiAs structure type with additional occupation of voids.

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In the layer structure of di-μ2-iodido-bis­[(2,2′-bi­quinoline-κ2N,N′)copper(I)], π–π inter­actions provide conectivity within and between the layers.

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In the crystal structures of the title compounds, the Zn cations are tetra­hedrally coordinated forming discrete complexes, whereas the Cd cations are octa­hedrally coordinated in an alternating ciscistrans and all-trans coordination and are linked into corrugated chains by pairs of μ-1,3-bridging seleno­cyanate anions.

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The hydrazone form is the predominant form in the solid state. The naphthol and benzene fragments attached to the –N=N– moiety adopt the s-trans conformation. There are only two types of inter­molecular inter­actions in the crystal structure: strong hydrogen-bonding C—H⋯O inter­actions and π–π stacking inter­actions.

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The crystal structure of the ortho­rhom­bic polymorph of N-(4-bromo­benzyl­idene)-4-bromo­aniline, C13H9Br2N, is reported for the first time. The mol­ecule is disordered about a crystallographic inversion center.


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The structures of three S-(Pyridn-2-yl) benzo­thio­esters are presented with varying para-phenyl motifs (NO2 in 1, CH3 in 2, and OCH3 in 3). These structures presented are the first in their class. Distinct changes are observed in the inter­action types present in the crystal lattice as a direct result of the electronic influence of the para-phenyl motif.

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The structure of bis­(N,N-diethyl-4-methyl-4-piperazine-1-carboxamide) tetra­kis­(iso­thio­cyanto)cobalt(II) [or bis­(carbamazide) tetra­kis­(iso­thio­cyanato)­cobalt(II)] is reported. This complex represents an example of the compound found in the colormetric response in Scott's test.

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In the crystal structure of the title compound, the copper(I) cations are each tetra­hedrally coordinated by two 2-chloro­pyrazine ligands and two iodide anions and linked into binuclear complexes by pairs of μ-1,1-bridging iodide anions.

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The syntheses and crystal structures are reported of 4-phen­oxy-substituted phthalo­nitriles with meth­oxy groups in the ortho- and meta-positions of the terminal benzene rings. Short contacts play a more decisive role in the mol­ecular packing compared to van der Waals inter­actions.

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The mol­ecular structures of methyl (R)-3-{(1R,4S)-6-meth­oxy-4,7-dimethyl-5,8-bis­[(triiso­propyl­sil­yl)­oxy]-1,2,3,4-tetra­hydro­naphthalen-1-yl}butano­ate and methyl (E)-3-{(1R,4S)-8-hy­droxy-6-meth­oxy-4,7-dimethyl-5-[(triiso­propyl­sil­yl)­oxy]-1,2,3,4-tetra­hydro­naphthalen-1-yl}acrylate exhibit the same configurations of the stereo centres in the 1,2,3,4-tetra­hydro­naphthalene moiety, the conformation of which is nearly identical in the two mol­ecules.

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Square-planar bis­[1,2-bis­(4-tert-butyl­phen­yl)ethyl­ene-1,2-di­thiol­ato(1–)]nickel(II) crystallizes on a general position in chiral P41212, where asymmetry is induced by twisting of the aryl rings due to inter­molecular tBu-C—H⋯ringcentroid inter­actions in the packing pattern.

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In the crystal, an infinite chain along the a-axis direction with a C(6) chain motif is formed by N—H⋯O hydrogen bonds. C—H⋯O and C—H⋯F inter­actions connect these chains, generating a three-dimensional network. In addition, C—H⋯π inter­actions connect the mol­ecules into layers parallel to the (100) plane.

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The synthesis of the potential anti­microbial and anti­viral drug, 5-[1-benzyl-6-fluoro-7-(piperidin-1-yl)-quinolin-4(1H)-on-3-yl]-3-(4-methyl­cyclo­hex-1-yl)-1,2,4-oxa­diazole, was proposed. Its mol­ecular and crystal structures were defined and described, whereas the biological activity was predicted with mol­ecular docking.

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(E)-5-(Ethyl­amino)-4-methyl-2-[(pyridin-2-yl)diazen­yl]phenol forms a centrosymmetric dimeric CuII complex with a double apical-basal chlorido bridge between square-pyramidal Cu centers, while 1,10-phenanthroline forms a monomeric trigonal–bipyramidal cation with equatorial Cl ligand.

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The crystal and mol­ecular structures of a benzoyl­hydrazine bearing an ether group and of its N′-[(thio­phen-2-yl)­methyl­idene derivative are reported and compared.

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The formation of a co-crystal with a zigzag topology sustained by halogen bonds involving the photoproduct rtct-tetra­kis­(pyridin-4-yl)cyclo­butane acting as a two connecting node is reported.

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In the crystal structure of the title compound, the cobalt cations are sixfold coordinated by two terminal N-bonded seleno­cyanate anions and four 4-meth­oxy­pyridine coligands within a slightly distorted octa­hedral coordination.

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The title sulfones crystallize in space group P21/n with two mol­ecules in each of the asymmetric units and have almost identical unit cells and extended structures. In both structures, the thia­zine rings exhibit a screw-boat pucker.

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The title coordination complex, [Ni(C6H14N2O)2(H2O)2]Cl2, crystallizes in the P21/n space group. The metal ion displays a slightly distorted octa­hedral geometry. The crystal structure is consolidated by N—H⋯Cl, N—H⋯O, C—H⋯Cl, C—H⋯O and O—H⋯Cl hydrogen bonding.

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The quadruple-bond complex, [Mo2(p-O2CC6H4CH3)4·2(C4H8O)]·2C4H8O, crystallizes within a triclinic space group P[\overline{1}]. The slightly electron donating group on the paddlewheel carboxyl­ate together with the axial THF negligibly perturbs the Mo—Mo bond distance.

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The crystal structures of racemic mixtures of three new flavanone-hydrazones are reported: (±,E)-N′-[5,7-dihy­droxy-2-(4-hy­droxy­phen­yl)chroman-4-yl­idene]-2-(naphthalen-1-yl)acetohydrazide ethyl acetate monosolvate, (±,E)-N′-[5,7-dihy­droxy-2-(4-hy­droxy­phen­yl)chroman-4-yl­idene]-4-hy­droxy­benzohydrazide ethanol monosolvate and (±,E)-N′-(6-meth­oxy-2-phenyl­chroman-4-yl­idene)-2-(naphthalen-1-yl­oxy)acetohydrazide. All three hydrazones are in the E isomeric form and exhibit a pucker at the chiral carbon atom. The naringenin-derived hydrazones both show intra­molecular hydrogen bonding between the hydrazone nitro­gen atom and a hy­droxy group on the chromane ring.

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The mol­ecular and crystal structure is reported for the major diastereoisomer formed in a sterically hindered reaction of a substituted di­naphtho­dithiepine. The structure lends support to a reaction mechanism and transition state postulated to explain the experimentally determined preferential formation of this diastereoisomer over the minor component.

Research communications

Research communications are designed to help authors bring out the science behind their structure determinations. Authors are encouraged to report more than one structure in the same communication and also to include the results of investigations with other techniques. The Research communications format makes Acta E the natural home for structure determinations with interesting science to report.

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