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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

June 2019 issue

Highlighted illustration

Cover illustration: For the first time, a cocrystal of the so-called calix[4]tube with a template bioactive compound belonging to the biologically relevant benzo­thia­zole class has been observed, together with three new polymorphs of the same benzo­thia­zole exhibiting infrequent packing polymorphism with high Z' (one with Z' = 8 and two with Z' = 4). See Alvarenga, Valdo, Ribeiro, Do Nascimento Neto, De Araujo, Da Silva, De Fátima & Martins [Acta Cryst. (2019), C75, 667-677].

scientific commentaries


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Rare-earth-transition metal pnictides and related compounds are intriguing materials with a wide range of possible applications. Gd6FeBi2 [Zhang et al. (2019). Acta Cryst. C75, 562–567] might be useful for a plethora of applications and this article may help to initiate first efforts in that direction.

research papers


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The structure of α-D-manno­pyranosyl-(1→3)-2-O-acetyl-β-D-manno­pyran­oside monohydrate is reported. Conformational analysis with NMR studies is discussed.

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Synthesized Cu2+-doped 3,14-diethyl-2,13-di­aza-6,17-diazo­niatri­cyclo­[16.4.0.07,12]docosane bis­(perchlorate) was characterized by EPR spectroscopy, single-crystal X-ray diffraction and Hirshfeld surface analysis.

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Four new thia­zolidin-4-one derivatives were prepared in four steps from a natural product (β-himachalene) isolated from the essential oil of Cedrus atlantica. The crystal structure of one of them has been determined by single-crystal X-ray diffraction methods.

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The structures of seven divalent metal cation compounds of Ponceau Xylidine (PX) and five of Crystal Scarlet (CS) are presented. It is suggested that CS is a better ligand than PX for transition metals.

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Two new CdII coordination polymers based on 2-[(1H-imidazol-1-yl)meth­yl]-1H-benzimidazole (imb) and benzene­dicarb­oxy­lic acid (H2bdic) isomers have been prepared and structurally characterized. The CdII ions are linked by imb ligands in one polymer to generate a one-dimensional chain, while the CdII ions are bridged by the imb ligands and m-bdic2− anions simultaneously in the other polymer, leading to a two-dimensional network structure.

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Dibenzo[b,e]azepines and dibenzo[b,f]azocines formed concurrently by reaction of 2-allyl-N-benzylanilines with sulfuric acid are converted into key inter­mediates for the synthesis of bioactive polycyclic compounds. Mol­ecular structures and supra­molecular assemblies are described for two such compounds.

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Reaction of the flexible phenolic carboxyl­ate ligand 2-(3,5-di­carboxyl­benz­yloxy)benzoic acid (H3L) with nickel salts in the presence of 1,2-bis­(pyridin-4-yl)ethyl­ene (bpe) leads to the generation of a mixture of two complexes under solvolthermal conditions. An inter­esting metal/ligand-induced crystal-to-crystal transformation was observed between the two complexes.

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For the first time, a cocrystal of the so-called calix[4]tube with a template bioactive compound belonging to the biologically relevant benzo­thia­zole class has been observed, together with three new polymorphs of the same benzo­thia­zole exhibiting infrequent packing polymorphism with high Z′ (one with Z′ = 8 and two with Z′ = 4).

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A probably wrong inter­pretation of a previously determined structure of the title compound is discussed and an alternative more convincing description is presented.

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The title compound exhibits concomitant polymorphism, giving forms in space groups Cc and Pna21. The mol­ecules in the monoclinic polymorph are linked into a three-dimensional assembly by C—H⋯N, C—H⋯π(arene) and C—Cl⋯π(arene) inter­actions, but these latter inter­actions are absent from the ortho­rhom­bic polymorph, where the hydrogen-bonded supra­molecular assembly is two-dimensional.

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A new polymorph of the title compound was discovered and its pattern of inter­molecular inter­actions was also probed by 13C ss-NMR. Cytotoxicity against three cancer cell lines was evaluated for three symmetric bis­chalcones. These compounds were characterized by 1H and 13C NMR spectroscopy, mass spectrometry and IR spectroscopy.

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The crystal structure of BiGaTi4O11 was analysed by X-ray diffraction for a single crystal prepared by heating a mixture of the constituent binary oxides at 1373 K in air. The structure is a new type and Ga and Ti atoms statistically occupy distorted oxygen octa­hedra.

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Curvature functions at the Hirshfeld surface of metallic centres in coordination polymers are used to understand details of metal–ligand inter­actions.

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A five-coordinate pyridine N-oxide–5,10,15,20-tetra­phenyl­porphyrinate–iron(III) complex was isolated and its crystal structure has been determined. The porphyrin core is moderately saddled. This complex provides a rare example of a five-coordinate iron(III) porphyrin complex that is coordinated to a neutral organic ligand through an O-monodentate binding mode.

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Two new isostructural 3d–4f coordination compounds based on pyridine-2,6-di­carb­oxy­lic acid and 4,4′-bi­pyridine have been synthesized under hydro­thermal conditions. Both have a trinuclear mol­ecular structure in which the EuIII and TbIII cations adopt nine-coordinated trigonal–prismatic geometries.

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The crystal structures of three quinuclidine-based compounds, synthesized through a catalyst-free route, are reported. Analysis of the hydrogen-bond inter­actions allows us to understand the symmetry properties of the crystal structures.

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The synthesis and X-ray structure of a new penta­coordinated cationic NHC-pincer NiII complex is reported. Density functional theory calculations provided an insight into the bonding

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Crystals with the La18W10O57-type structure were obtained by the self-flux method from high-temperature solutions in the Li2O–La2O3–WO3 system. The co-existence of two phases was revealed in one crystal (6H and 5H polytypes), with the space groups P\overline{6}2c and P321, which were different with respect to the character of the superstructure ordering.

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Two new N-oxide compounds, glycinium 2-carb­oxy-1-(λ1-oxidane­yl)-1λ4-pyridine-6-carboxyl­ate–glycine–water (1/1/1) and methyl 6-carb­oxy-1-(λ1-oxidane­yl)-1λ4-pyridine-2-carboxyl­ate, were prepared and identified by elemental analysis, FT–IR, Raman spectroscopy and single-crystal X-ray diffraction.

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4,4′-{9,9′-Spirobi[10H-acridine]-10,10′-di­yl}di­benzoic acid was designed and synthesized as a new donor–acceptor motif mol­ecule and applied as a ligand with Cd as a metal connector to form a one-dimensional coordination polymer. Both the ligand and the polymer present a sky-blue TADF emission, together with a photoluminescence quantum yield of 40%.

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5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde readily undergoes nucleophilic substitution to form the corresponding 5-ar­yloxy derivatives which can be converted in two further steps to reduced 3,4′-bi­pyrazoles. Different combinations of C—H⋯N, C—H⋯O and C—H⋯π hydrogen bonds lead to supra­molecular assemblies in zero, one and two dimensions.

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Single crystals of a novel hydrogen vanadate were prepared by a simple hydro­thermal method. DC magnetic investigation revealed an anti­ferromagnetic behaviour.

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A new crystal form of dexketoprofen, the S-enanti­omer of ketoprofen, has been characterized in the solid state by SCXRD, DSC and computational methods. A comparison with the already known α form of dexketoprofen is also presented. The thermal behaviour of both polymorphs has been investigated by means of variable-temperature single-crystal and microcrystalline powder X-ray diffraction.

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Six new solid-state forms of the endogenous N-methyl-D-aspartate (NMDA) receptor antagonist kynurenic acid (KYN), one of which is a new polymorph of KYN monohydrate, have been synthesized and studied with respect to their structural and thermal properties. KYN adopts three different conformations and appears as the enol and keto tautomers and as the zwitterion.

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A new host–guest system C4H8O@Cd-MOF that encapsulates butan-2-one mol­ecules was obtained via a single-crystal-to-single-crystal transformation and characterized by single-crystal X-ray diffraction, 1H NMR, IR, TGA and powder X-ray diffraction analysis. The specific binding sites for butan-2-one in the host were determined.

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SnS2–SnO2 heterojunctions assembled on graphene nanosheets were prepared by a two-step hydro­thermal method. Due to the enhanced visible-light absorption, efficient separation of photo-generated holes and electrons, and the excellent electron accepting and transporting properties of graphene, the as-synthesized SnS2–SnO2/RGO nanocomposites with an optimized hydro­thermal reaction time displayed an excellent photodegradation rate of RhB under visible-light irradiation.

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Three 3-(3-phenyl-1H-1,2,4-triazol-5-yl)-2H-1-benzo­pyran-2-one polymorphic modifications have been studied. The differences between the crystals were analyzed using a method based on a comparison of the pairwise inter­action energies between neighbouring mol­ecules in the crystal phase.

Special and virtual issues

Acta Crystallographica Section C has recently published special issues on

NMR Crystallography (March 2017)

Scorpionates: a golden anniversary (November 2016)

Full details are available on the special issues page.

The latest virtual issue features Coordination polymers, with an introduction by Len Barbour.

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