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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

November 2016 issue

Highlighted illustration

Cover illustration: L-Dopa, or L-3,4-dihydroxyphenylalanine, is a precursor for neurotransmitter molecules and is used in the treatment of Parkinson's disease. For the L-dopa HCl salt, a second polymorph is now reported which crystallizes in the monoclinic space group I2. The asymmetric unit consists of one L-dopa molecule in the zwitterionic form, a second in the cationic form with a protonated [alpha]-amino group and a Cl- anion. In the crystal, O-H...O, N-H...O and N-H...Cl hydrogen bonds result in the formation of R44(18) and R44(8) ring motifs. See: Kathiravan, Balakrishnan, Venkatesan, Ramamurthi, Percino & Thamotharan [Acta Cryst. (2016). E72, 1628-1632].

research communications


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In the title compound, each HgII ion is coordinated by two pyridine N atoms from two symmetry-related unsymmetrical dipyridyl ligands and two chloride anions in a highly distorted tetra­hedral geometry. Each unsymmetrical dipyridyl ligand links two HgII ions into polymeric zigzag chains. In the crystal, the chains are linked into a three-dimensional supra­molecular network by inter­molecular N/C—H⋯Cl hydrogen bonds and weak C—H⋯π inter­actions. Weak C—Cl⋯π inter­actions and Cl⋯Cl contacts between the network and the solvent chloro­form mol­ecules are also observed.

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Acidity created by the decomposition of chloro­form solvent leads to breakdown of (Bu4N)2[{CuII(μ-OH)(μ-4-I-pz)}nCO3] (n = 27–31) nanojars in a chloro­form/1,4-dioxane solution to the trinuclear complex (Bu4N)2[Cu3(μ3-Cl)2(μ-4-I-pz)3Cl3]·0.5dioxane, which forms extended sheets based on C—I⋯Cl—Cu halogen bonding and C—H⋯Cl—Cu hydrogen bonding.

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The paper reports the mol­ecular and crystal structure of the salt (CH3)2NH2+·C10H5O8, with the cation formed by the deca­rbonylation of DMF solvent.

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The first metal complexes comprising amidino­guanidinate ligands have been prepared and structurally characterized, namely bis­[μ-N,N′,N′′,N′′′-tetra­isopropyl-1-(1-butyl­amidinato)guanidinato-κ3N1,N2:N2) bis­[(tetra­hydro­furan)­lithium] and [bis­(tetra­hydro­furan)­lithium]-di-μ-chlorido-[N,N′,N′′,N′′′-tetra­cyclo­hexyl-1-(1-butyl­amidinato)guanidinato-κ2N1,N2](N,N′-di­cyclo­hexyl-1-butyl­amidinato-κ2N1,N2)holmate(III).

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In the crystal structure of the basic strontium oxotellurate(IV), Sr5Te4O12(OH)2, the principal building blocks, namely SrOx polyhedra (x = 7 or 8) and trigonal–pyramidal TeO3 units are linked into a framework structure delimiting channels parallel to [010].

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The structures of two haloindanones are reported and differences in their inter­molecular packing inter­actions are explored.

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In the title compound, the thia­zine ring exhibits an envelope conformation, with the S atom forming the flap of the envelope. In this racemate crystal, homochiral mol­ecules form slabs parallel to (010) of thickness b/2 which then stack with alternating chirality in the b-axis direction. The stacking is aided by edge-to-face inter­actions between the phenyl rings of racemic mol­ecules.

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In the title salt, one of the dopa mol­ecules is in the cationic form, in which the α-amino group is protonated and the α-carb­oxy­lic acid group is uncharged, while the second dopa mol­ecule is in the zwitterionic form, and the Br anion is located on a twofold rotation axis.

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The crystal structure of a dinuclear tetra­carboxyl­ate complex of manganese(II) is reported wherein the MnII atoms are bridged by two carboxyl­ate anions.

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The crystal structure of a dinuclear copper(I) complex bearing bridging 1,4-bis­(di­phenyl­phosphan­yl)butane and 3,4,7,8-tetra­methyl-1,10-phenanthroline ligands is described.

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Stereochemical peculiarities of (5RS)-(Z)-4-[5-(furan-2-yl)-3-phenyl-4,5-di­hydro-1H-pyrazol-1-yl]-4-oxobut-2-enoic acid and (5RS)-(Z)-4-[5-(furan-2-yl)-3-(thio­phen-2-yl)-4,5-di­hydro-1H-pyrazol-1-yl]-4-oxobut-2-enoic acid, studied by X-ray structural analysis, render impossible their transformation into 3b,6-ep­oxy­pyrazolo­[5,1-a]iso­indoles by a thermal intra­molecular Diels–Alder reaction of furan (the IMDAF reaction).

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In the title compound, C12H9O4, the dihedral angle between the coumarin ring system and the propionate side chain is 78.48 (8)°.

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The face-centered cubic crystal structure of a new multinary chromium carbide, La21Cr8−2aAlbGe7−bC12, is composed of isolated and geometrically frustrated regular Cr tetra­hedra that are co-centered within regular C octa­hedra. These mutually separated Cr4−aC6 clusters are distributed throughout a three-dimensional framework of Al, Ge, and La.

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In the title compound, the isatin (1H-indole-2,3-dione) moiety is almost planar (r.m.s. deviation = 0.026 Å). In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming layers parallel to the ab plane, and enclosing R_{4}^{4}(24) loops.

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In the title benzo­thia­zine compound, the di­hydro­thia­zine ring adopts a sofa-like conformation with the S atom displaced from the mean plane through the N and C ring atoms by 0.767 (1) Å. In the crystal, mol­ecules are linked by C—H⋯π inter­actions, forming chains propagating along the a-axis direction.

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The coordination sphere of the CuII atom in the title compound is trigonal–bipyramidal, with two N atoms of two 1,10-phenanthroline ligands occupying the axial sites, and the remaining N atoms of the ligands, as well as one O atom of a nitrate anion occupying the equatorial positions.

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Two out of the three very similar complexes described present twofold symmetry but not the third one, probably by way of a strong intra­molecular C—H⋯O hydrogen bond disrupting the symmetry, a fact which is analysed in detail.


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In each of the crystal structures of the two title compounds, two mol­ecules are found in the asymmetric unit. Individual mol­ecules are linked by inter­molecular O—H⋯O hydrogen bonding and show significant differences in the torsions about the N=N bond and the dihedral angle between the benzene rings.

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In the structure of the iron(II) title compound with tridentate radical anionic 2,6-bis­[1-(phenyl­imino)­eth­yl]pyridine ligands, two independent half-mol­ecules are present in the asymmetric unit.

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Mol­ecules of di[(μ-bromido)(η5-2-di­methyl­amino­inden­yl)di­bromido­zirconium(IV)], (I), and bis­(η5-2-di­methyl­amino­inden­yl)di­bromido­zirconium(IV), (II), are dinuclear with one CP ligand and four Br ligands for each of the ZrIV atoms and mononuclear with two CP and two Br ligands for the ZrIV atom, respectively.

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The title structure comprises a cation-templated anionic CoII-dicyanamide network composed of μ1,5-dicyanamide-bridged CoII chains inter-connected via μ1,5-dicyanamide bridges.

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The cation and anion in N,N,N-tri­ethyl­hydroxyl­ammonium chloride are linked by an O—H⋯Cl hydrogen bond. The extended structure displays C—H⋯Cl and C—H⋯O hydrogen bonds, resulting in layers lying parallel to the (100) plane: further C—H⋯Cl contacts connect the sheets into a three-dimensional network.

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The asymmetric unit of the title compound comprises one cafenstrole ligand mol­ecule and one silver nitrate ion. The coordination bonds between silver and oxygen atoms allow a continuous one-dimensional coordination polymer structure along [001]. The three-dimensional architecture is stabilized by C—H⋯O hydrogen bonds and C—H⋯π inter­actions

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The crystal structure of 2,4-di-tert-butyl-6-hy­droxy­methyl­phenol is presented.

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The L-shaped cations in the centrosymmetric title salt are related across a non-crystallographic centre of inversion. In the crystal, hydrogen-bonded layers are linked by π–π and C—H⋯F⋯π inter­actions.


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1,2-Dimethyl-5-nitro­imidazole (dimetridazole, dimet) reacts with copper(II) chloride to give dinuclear [Cu(dimet)2(μ-Cl)Cl]2, in which each copper moiety is coordinated to two dimet ligands in a trans arrangement.



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The solid-state structure of a 4-bromo­benzoxazine has been determined. The whole mol­ecule of the title compound is generated by inversion symmetry. This is a potential benzoxazine monomer for the preparation of phenolic materials.

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The components of the ternary co-crystalline adduct are linked by inter­molecular O–H⋯N hydrogen bonds.


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The structure of a [Cu(SiF6)(C10H8N2)2]n coordination polymer with ordered 4,4′-bi­pyridine and water mol­ecule channels is described.

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The crystal structures of the title compounds were determined as part of an experiment in an undergraduate teaching laboratory that demonstrates the relationship between mol­ecular structure and function. 1′,3′,3′-Tri­methyl­spiro­[chromene-2,2′-indoline] is both a photoswitch and thermochromic mol­ecule. Students synthesized it and a bis-indoline adduct and compared the crystallographically determined structures to computed gas-phase models.

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Both the 2,5-di­carb­oxy­benzene-1,4-di­carboxyl­ate dianions and pyridyl-terpyridine ligands bridge the ZnII atoms, forming a ladder-like polymeric complex.

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Crystal structures of four co-crystals of (E)-1,2-di(pyridin-4-yl)ethene with 4-alk­oxy­benzoic acids have been determined. Each compound comprises two acid mol­ecules and one base mol­ecule, which are held together by O—H⋯N hydrogen bonds, forming a linear hydrogen-bonded 2:1 unit.

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The new compound 5-butyl­amino-3-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbaldehyde has been synthesized using a microwave-assisted reaction.

addenda and errata



Research communications

The first papers in this new format were published in July 2014. Research communications are longer papers with new text sections designed to help authors bring out the science behind their structure determinations. Figures are included in the published paper and, for the first time in Acta E, individual reports are not limited to single structure determinations. The Research communications format will make Acta E the natural home for structure determinations with interesting science to report.

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Acta E is now included in the Thomson Reuters Emerging Sources Citation Index.

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