forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section E: Crystallographic Communications.

See also Forthcoming articles in all IUCr journals.

Accepted 27 April 2017

Synthesis and crystal structure of a new magnesium phosphate Na3RbMg7(PO4)6

Trisodium rubidium hepta­magnesium hexa­phosphate exhibits a new structure type, with MgOx (x = 5 and 6) polyhedra linked directly to each other through common corners or edges and reinforced by corner-sharing with PO4 tetra­hedra. The resulting anionic three-dimensional framework leads to the formation of channels in which the Na+ cations are located, while the Rb+ cations are located in large inter­stitial cavities.

Accepted 27 April 2017

Crystal structure of a pyrazine-2,3-dicarboxamide ligand and of its silver(I) nitrate complex, a three-dimensional coordination polymer

The reaction of the ligand N2,N3-bis­(pyridin-4-ylmeth­yl)pyrazine-2,3-dicarboxamide with silver(I) nitrate led to the formation of a three-dimensional coordination polymer.

Accepted 25 April 2017

Crystal structures of three N-(3-acetyl­phen­yl)quinoline-2-carboxamides

In N-(5-acetyl-2-methyl­phen­yl)quinoline-2-carboxamide, N-(5-acetyl-2-bromo­phen­yl)quinoline-2-carboxamide and N-(5-acetyl-2-ethynylphen­yl)quinoline-2-carboxamide, the quinoline

Accepted 24 April 2017

Crystal structure of di­bromo­meth­oxy­seselin (DBMS), a photobiologically active pyran­ocoumarin

The title compound, a bromo derivative of pyran­ocoumarin, possesses photobiological activity. It was formed by bromination of seselin by using NBS in MeOH at room temperature. In the crystal, mol­ecules are linked by π–π stacking inter­actions and weak C—H⋯O inter­actions, forming layers parallel to (001).

Accepted 23 April 2017

Crystal structures of two alkaline earth (M = Ba and Sr) dimanganese(II) iron(III) tris­(orthophosphates)

The two orthophosphates BaMn2Fe(PO4)3 and SrMn2Fe(PO4)3 are isotypic and resemble an alluaudite-like structure. The chains characterizing the alluaudite structure are built up from edge-sharing [MnO6] and [FeO6] octa­hedra linked by PO4 tetra­hedra.

Accepted 22 April 2017

Crystal structure of aqua-trans-bis­(di­methyl sulfoxide-κO)(pyridine-2,6-di­carboxyl­ato-κ3O2,N,O6)nickel(II)

The title complex is situated on a twofold rotation axis and forms an alternating layered structure with a a three-dimensional hydrogen-bonding network.

Accepted 22 April 2017

Crystal structure and Hirshfeld surface analysis of 3-oxours-12-ene-27a,28-dioic acid (quafrinoic acid)

The title compound, known as quafrinoic acid, is a penta­cyclic triterpene isolated from Nauclea Pobeguinii. The compound is composed of five fused six-membered rings and the mol­ecular conformation is stabilized by intra­molecular C—H⋯O inter­action, forming S6 and S8 rings.

Accepted 21 April 2017

Crystal structure of a new spiro-polytetra­hydro­furan compound with translational pseudosymmetry: rac-(2S,2′S,5′R)-2-methyl-5′-[(1R,2R,5S,5′R)-1,4,4,5′-tetra­methyl­dihydro-3′H-3,8-dioxa­spiro[bi­cyclo­[3.2.1]octane-2,2′-furan]-5′-yl]hexa­hydro[2,2′-bi­furan]-5(2H)-one

The title compound crystallizes in the P\overline{1} space group, with two crystallographically independent mol­ecules approximately related by the non-crystallographic translation vector c/2.

Accepted 19 April 2017

Crystal structure of di-μ-chlorido-bis­(chlorido­{N1,N1-di­ethyl-N4-[(pyridin-2-yl-κN)methyl­idene]benzene-1,4-di­amine-κN4}mercury(II))

The title dinuclear mercury(II) complex, [Hg2Cl4(C16H19N3)2], synthesized from the pyridine-derived Schiff base (E)-N1,N1-diethyl-N4-[(pyridin-2-yl)methyl­idene]benzene-1,4-di­amine (DPMBD), has inversion symmetry with the five-coordinated HgII centres having distorted square-pyramidal stereochemistry comprising two N-atom donors from a bidentate chelate BPMBD ligand and three Cl-atom donors, one monodentate and two bridging.

Accepted 19 April 2017

Crystal structure and DFT study of 8-hy­droxy-1,2,3,5,6,7-hexa­hydro­pyrido[3,2,1-ij]quinoline-9-carbaldehyde

In the title compound, the hy­droxy group forms an intra­molecular hydrogen bond to the aldehyde O atom, generating an S(6) ring motif. The fused non-aromatic rings of the julolidine moiety adopt envelope conformations. Geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using the B3LYP/6–311 G(d,p) level of theory.

Accepted 19 April 2017

Crystal structure of iso­propyl 2-hy­droxy-2-phenyl­acetate: a pharmacopoeia reference standard

The title compound is a pharmacopoeia reference standard for determining impurities in the drug Pregabalin, used for the treatment of epilepsy and diabetic neuropathic pain.

Accepted 18 April 2017

Crystal structure of 2-cyano-3,3-bis­(ethyl­sulfan­yl)-N-o-tolyl­acryl­amide

In the mol­ecule of the title compound, the central S2C=C(CN)C moiety is planar (r.m.s. deviation = 0.029 Å). The C=O and C—CN groups are trans to each other across their common C—C bond. In the crystal, one classical and two `weak' hydrogen bonds combine with borderline N⋯N and S⋯S contacts to form layers parallel to (10\overline{2}).

Accepted 17 April 2017

Crystal structure of 1,4,8,11-tetra­azonia­cyclo­tetra­decane bis­(dichromate) monohydrate from synchrotron data

In the title hydrated salt, (C10H28N4)4+·2[Cr2O7]2−·H2O, the two unique cations lie about an inversion centre. In the crystal, O—H⋯O and N—H⋯O hydrogen bonds connect the anions, cations and water mol­ecule, forming a three-dimensional network

Accepted 16 April 2017

The crystal structure of (C2H9N2)2[Zn3(HPO3)4], a three-dimensional zincophosphite framework containing 16-membered rings templated by the unsymmetrical di­methyl hydrazinium cation

The title open framework contains 16-ring pores templated by pairs of side-by-side unsymmetrical dimethyl hydrazinium cations.

Accepted 13 April 2017

New M+, M3+-arsenates – the framework structures of AgM3+(HAsO4)2 (M3+ = Al, Ga) and M+GaAs2O7 (M+ = Na, Ag)

The crystal structures of hydro­thermally synthesized AgAl(HAsO4)2, AgGa(HAsO4)2, AgGaAs2O7 and NaGaAs2O7 are reported. The first two compounds are representatives of the MCV-3 structure type, which is characterized by a three-dimensional anionic framework of corner-sharing alternating M3+O6 octa­hedra and singly protonated AsO4 tetra­hedra. Inter­secting channels parallel to [101] and [010] host the Ag+ cations. The two diarsenate compounds are representatives of the NaAlAs2O7 structure type, characterized by an anionic framework topology built of M3+O6 octa­hedra sharing corners with diarsenate groups, and M1+ cations hosted in the voids of the framework.

Accepted 13 April 2017

Crystal structure of N-hy­droxy­quinoline-2-carboxamide monohydrate

The N-hy­droxy­quinoline-2-carboxamide mol­ecule has a nearly planar structure [maximum deviation = 0.062 (1) Å] and only the hy­droxy H atom deviates from the mol­ecule plane.


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