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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

January 2015 issue

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Cover illustration: The crystal structures of four N-(4-halophenyl)-4-oxo-4H-chromene-3-carboxamides (halo = F, Cl, Br and I) are described. Each molecule features intramolecular N-H...O and C-H...O hydrogen bonds, which help to establish a near planar conformation. This may correlate with their promising monoamino oxidase inhibitor activity, which could lead to new insights into possible treatments of Parkinson's disease. See: Gomes, Low, Cagide & Borges [Acta Cryst. (2014). E70, 88-93].

research communications


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The title compound crystallized with two independent mol­ecules in the asymmetric unit. In the crystal, they are linked to one another, forming chains enclosing R_{2}^{2}(10) and R_{2}^{2}(12) ring motifs.

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A new triple molybdate K0.4Na3.6Co(MoO4)3 was synthesized using solid-state reaction at 973 K and characterized by X-ray diffraction. The structure is characterized by M2O10 (M = Co/Na) dimers, which are linked by MoO4 tetra­hedra, forming infinite layers. The latter are connected on one hand by insertion of Mo1O4 tetra­hedra and secondly by sharing corners with Mo2O4 tetra­hedra.

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In the title compound, the ring conformations of the tricycles are in an envelope, a half-chair and a chair. In the crystal, inter­molecular O—H⋯O and C—H⋯O hydrogen bonds and C—H⋯π inter­actions link the mol­ecules into a three-dimensional architecture.

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In two cyclo­hepta­[b]pyridine-3-carbo­nitrile derivatives, the cyclo­heptane ring adopts a half-chair conformation. In the crystals of both compounds, pairs of N—H⋯Nnitrile hydrogen bonds link the mol­ecules, forming inversion dimers with R_{2}^{2}(12) ring motifs.

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5-(4-Benzyl­oxyphen­yl)-3-(4-meth­oxy­phen­yl)-6-methyl­cyclo­hex-2-en-1-one crystallized with two independent mol­ecules in the asymmetric unit. The cyclo­hexene ring adopts an envelope conformation in both mol­ecules, with the C atom to which is attached the central benzene ring as the flap. The crystal packing, is stabilized by C—H⋯π inter­actions.

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Reaction of 4-methyl benzyl chloride with barbituric acid gave 5,5-bis­(4-methyl­benz­yl)pyrimidine-2,4,6(1H,3H,5H)-trione, which crystallized with two mol­ecules in its asymmetric unit along with two solvent water mol­ecules. A hydrogen-bonded sheet is formed by a combination of N—H⋯O and Owater—H⋯O hydrogen bonds, which are further inter­connected by C—H⋯πar­yl inter­actions, leading to a three-dimensional supra­molecular architecture.

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The crystal structures for five PdII complexes containing the tridentate ligand bis­[2-(3,5-di­methyl­pyrazol-1-yl)eth­yl]amine (pza) are reported. The co-ligand completing the square-planar coordination of the PdII centre influences the conformation of the pza ligand.

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The title compound crystallized with two independent mol­ecules (A and B) in the asymmetric unit, which differ essentially in the orientation of the terminal amino­phenyl ring with respect to the central benzene ring. In the crystal, mol­ecules are linked via N—H⋯O hydrogen bonds forming –A-BAB– zigzag chains propagating along [010].

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The structures of two isomeric compounds of iso­quinoline with 3-chloro-2-nitro­benzoic acid and 4-chloro-2-nitro­benzoic acid have been determined at 190 K. In each compound, the acid and base mol­ecules are held together by a short hydrogen bond between a carb­oxy O atom and a base N atom. In the hydrogen-bonded unit of the former, the H atom is disordered over two positions, while in the latter, an acid–base inter­action involving H-atom transfer occurs and the H atom is located at the N site.

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The title compound has an almost planar 1,2-di­benzyl­idenehydrazine backbone with an approximately orthogonal planar phenyl ethanone substituent on one of the imine C atoms. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds and C—H⋯π inter­actions, forming a three-dimensional structure.

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The title compound packs with a three-dimensional supra­molecular architecture via O—H⋯O, C—H⋯O and C—H⋯Cl hydrogen bonds and through C—H⋯π inter­actions.

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[UO2(acac)2(ppp)] is constructed from one uran­yl(VI) unit, two anionic acetyl­acetonate (acac) ligands and one 1-phenyl-3-(pyridin-4-yl)propane (ppp) ligand. The U atom exhibits a UNO6 penta­gonal–bipyramidal coordination geometry; two uran­yl(VI) O atoms are located at the axial positions, whereas four O atoms from two chelating bidentate acac ligands and one N atom of a ppp ligand form the equatorial plane.

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A dirhenium(III) cis-di­carboxyl­ate complex is reported, which is representative of a small class of zwitterionic ammonia­carboxyl­ato complexes involving a quadruple metal–metal bond.

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Solid-state polymerization behavior of amino acid N-carb­oxy anhydrides is explained by the very preferable mol­ecular arrangement for the reaction in the crystal structure.

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A redetermination of the crystal structure of minodronic acid monohydrate was carried out in order to provide accurate atomic coordinates and geometry information, whose knowledge is fundamental to elucidate the presumed polymorphism of the compound at room temperature.

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The crystal structure of magnesium copper(II) bis­[orthophosphate(V)] monohydrate is formed by three types of cationic sites and by two unique (PO4)3− anions. One site is occupied by Cu2+, the second site by Mg2+and the third site by a mixture of the two cations with an Mg2+:Cu2+ occupancy ratio of 0.657 (3):0.343 (3).

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A new monoclinic (P21/c) polymorph of the title compound has the same overall conformation as a previously reported (Cc) form with the exception of the conformation of the outer hy­droxy H atom. This difference results in very different crystal packing based on hydrogen bonding, i.e. supra­molecular tubes in the new form as opposed to a three-dimensional architecture in the Cc form.

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The crystal structure of the title compound displays boat and half-chair configurations of the thia­zine ring.

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The reaction of terbium(III) nitrate penta­hydrate in aceto­nitrile with N,N′-bis­(2-hy­droxy­benz­yl)-N,N′-bis­(pyridin-2-ylmeth­yl)ethyl­enedi­amine (H2bbpen), previously deprotonated with tri­ethyl­amine, produced the mononuclear compound [Tb(Cbbpen)(NO3)]. The mol­ecule lies on a twofold rotation axis and the TbIII ion is eight-coordinate with a slightly distorted dodeca­hedral coordination geometry.

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In the new molybdenum oxide potassium penta­sodium trimanganese hexa­kis­(molybdate), KNa5Mn3Mo6O24, the structure is composed of M2O10 (M = Mn, Na) dimers and MoO4 tetra­hedra sharing corners and forming layers which are linked via common corners of another type of MO4 tetra­hedra, forming a three-dimensional structure with two types of large channels in which the Na+ and K+ cations are located.

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The CrIII ion in the title compound is bonded to three N atoms that are constrained to a facial arrangement by the tris­(pyridin-2-yl)amine ligand and by three chloride ligands, leading to a distorted octa­hedral coordination sphere.

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In this one-dimensional coordination polymer, four symmetry-independent Li(C5H3N2O2)(H2O) units form mol­ecular ribbons running along the unit-cell c-axis direction. Within each ribbon, the ligand mol­ecule, acting in a μ2-mode, bridges two adjacent Li cations using both its N,O-bonding sites.

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Besides intra­molecular O—H⋯N hydrogen bonds, the crystal structure displays inter­molecular O—H⋯O and C—H⋯O hydrogen bonds linking the mol­ecules into undulating layers parallel to the (\overline{1}01) plane.

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The redetermination of the crystal structure of lead tartrate from crystals grown in a gel medium confirmed the previous powder X-ray diffraction study in the space group P212121 with higher precision. Contradictions in the literature regarding space group and water content could be clarified.

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In the title compound, the six-membered ring which includes the P atom has a chair conformation and three O atoms are bonded in a trigonal–pyramidal manner to the P atom. In the crystal, mol­ecules are linked via C—H⋯π inter­actions, forming slabs lying parallel to (10\overline{1}).

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In four N-(4-halophen­yl)-4-oxo-4H-chromene-3-carboxamides, halo = -F, -Cl, -Br and -I, the mol­ecules are essentially planar and exhibit anti conformations with respect to the C—N rotamer of the amide and with cis geometries with respect to the relative positions of the C3arom—C2arom bond of the chromone ring and the carbonyl group of the amide.

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In the solid state, the title compound, adopts the keto–amine tautomeric form, with the H atom attached to the N atom, which participates in an intra­molecular N—H⋯O hydrogen bond with an S(6) ring motif. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds to generate C(16) chains propagating in the [301] direction.

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The 4,4′-(ethane-1,2-di­yl)bis­(2,6-di­bromo­aniline) mol­ecule lies across an inversion center and hence the benzene rings are strictly planar. Mol­ecules are linked by N—H⋯N and weak N—H⋯Br hydrogen bonds, forming a two-dimensional network parallel to (101). Type II Br⋯Br inter­actions complete a three-dimensional supra­molecular network.

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The CrIII atoms in the title compound show a distorted octa­hedral coordination with four N atoms of two ethane-1,2-di­amine ligands (en) in the equatorial plane and two N-coordinated NCS groups in axial positions. The [ZnCl4]2− anion has a slightly distorted tetra­hedral geometry.

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In the title compound, the tautomer present in the solid state is that in which the immediately exocyclic N atom bears the H atom. The central five-membered ring is planar, but both its N atoms are significantly pyramidalized.

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The title compound is a one of the first-step hydrolysis products of thalidomide. In the crystal, each mol­ecule is linked via six neighbouring mol­ecules into a three-dimensional network through N—H⋯O and O—H⋯O hydrogen bonds.

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In the crystal of the title compound, mol­ecules are linked by N—H⋯O hydrogen bonds between the imino group and the carbonyl O atom in the ethyl ester group, forming a tape structure along the c-axis direction. The oxazolidine rings of adjacent tapes are arranged into a layer parallel to the ac plane, which is a favourable arrangement for the polymerization of the title compound in the solid state.

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Cyclo(Phe1D-Ala2–Gly3–Phe4–APO5) is the minor diastereoisomer of a cyclic penta-peptidomimetic analogue containing a novel 2-amino­propyl lactone (APO) motif, which displays the same number of atoms as the native amino acid glycine and has a methyl group in place of the carbonyl O atom.

data reports

inorganic compounds


metal-organic compounds









organic compounds







































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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