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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

August 2019 issue

Highlighted illustration

Cover illustration: Two 1,4,5,6-tetra­hydro­benzo[h]quinazolin-2-amine derivatives were synthesized and their structures were confirmed by single-crystal X-ray diffraction. They showed better water solubility and better anti-inflammatory activity than the starting ketones. See Sun, Gao, Wang & Hou [Acta Cryst. (2019), C75, 1157-1165].

scientific commentaries


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A new crystalline form of αβ-D-lactose prepared by oven drying a concentrated aqueous solution of D-lactose is a lesson in the power of observation and the rigorous analysis of powder samples.

research papers


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Two lead(II) complexes of 5,6-bis­(furan-2-yl)-3-(pyridin-2-yl)-1,2,4-triazine (DFPT), as well as DFPT itself, were prepared and identified. One complex is a double-chain 1D coordination polymer and the other is a binuclear structure, in which the Pb atom has a hemidirected-PbN6S2 and a rare holodirected-PbN6O2 environment, respectively, with a distorted cubic geometry.

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Macozinone is a promising new drug for treating drug sensitive and drug-resistant tuberculosis that has successfully complete phase I clinical trials. We report the complete spectroscopic and structural characterization of this drug.

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The structures of three hypoxanthinium nitrate hydrates are discusssed. The data were collected at five different temperatures, including liquid-helium temperature.

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Synthesis and characterization of the aluminium and gallium com­plexes of the novel Schiff base ligand 6,6′-{(1E,1′E)-[1,2-phenyl­enebis(aza­nylyl­idene)]bis­(methanylyl­idene)}bis­(2-meth­oxy­phenol) (H2PAMM).

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A twofold inter­penetrating 4-coordinated three-dimensional CdSO4 topology Cu–MOF was synthesized using tris­[4-(1,2,4-triazol-1-yl)phen­yl]amine and succinate, and characterized. The Cu–MOF exhibits good photocatalytic degradation of the organic dyes methyl­ene blue (MB) and rhodamine B (RhB) under visible-light irradiation. A photocatalytic mechanism was proposed and confirmed.

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The mol­ecules of a novel tetra­phenyl­ethyl­ene derivative are connected into a one-dimensional band and a two-dimensional sheet by N—H⋯O and C—H⋯O hydrogen bonds. The aggregation of the mol­ecules restrains the intra­molecular motions and decreases the energy loss in the aggregation state so as to open the radiative channels and thus MTBF exhibits excellent fluorescence by aggregation-induced emission enhancement.

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Two new coordination polymers based on 1-amino­benzene-3,4,5-tri­carb­oxy­lic acid (H3abtc) have been prepared and structurally characterized. CdII ions are linked by tridentate Habtc2− ligands in one polymer, while ZnII ions are bridged by penta­dentate abtc3− ligands in the second polymer.

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Two CoII-based coordination polymers were prepared by solvothermal synthesis using biphenyl-2,2′,5,5′-tetra­carb­oxy­lic acid and CoCl2·6H2O under the control of flexible N-donor ligands. In the structures, the CoII ions adopt distorted tetra­hedral and octa­hedral geometries, which are bound by tetra­carboxyl­ate ligands to produce a three-dimensional twofold inter­penetrated network for one complex and one-dimensional ribbon chains for the second complex. Magnetic studies reveal that the complexes show anti­ferromagnetic inter­actions.

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CdII and PbII coordination polymers have been synthesized using a bi­pyridine–glycoluril (BPG) ligand. A comparative analysis of the structures with different metal ions based on the BPG ligand and the influence of the metal-ion size and counter-ions on the formation of the diverse structures has been explored.

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New alkaline earth squarates with different coordination modes are reported. The synthesized com­plexes can be considered as having potential for use as chemotherapeutic agents and hold much inter­est in the field of drug discovery.

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Lesinurad is a selective uric acid reabsorption inhibitor related to gout, which exhibits poor aqueous solubility. High-throughput solid-form screening was performed to screen for new solid forms with improved pharmaceutically relevant properties.

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Structures and spectroscopic data are presented for 2,6-di­methyl­phenyl isocyanide (CNX­yl) and divalent di­bromido complexes of iron, cobalt, and nickel with CNXyl ligands. The first structure of a homoleptic CNXyl iron(0) species is also presented as a cocrystal of Fe(CNX­yl)5 and [Fe(CNX­yl)3]22-CNX­yl)3.

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A novel compound based on a π-acidic naphthalene di­imide derivative and a double hydroxide-bridged dinuclear Al3+ aqua ion cluster was obtained using common noncovalent inter­actions, as well as uncommon lone-pair–π inter­actions. In-situ solid UV–Vis absorption spectroscopy and electron spin resonance (ESR) were used to clarify the photochromic mechanism.

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The crystal structures of Cs(H2AsO4)(H3AsO4)2, NH4(H2AsO4)(H3AsO4) and Li2(H2PO4)2 were determined from single-crystal X-ray diffraction data. The two alkali compounds represent novel structure types, while the ammonium compound is homeotypic with its Rb analogue.

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Two new coordination polymers based on 1,1′-[1,4-phenyl­enebis(methyl­ene)]bis­(3,5-di­carboxyl­atopyridinium) (L2−) have been prepared and structurally characterized. In one polymer, CdII ions are linked by bidentate L2− ligands to form a one-dimensional polymer, while in the other polymer, CdII ions are bridged by hexa­dentate L2− ligands to form a three-dimensional polymer.

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The crystal structure and energetic features of a new cocrystal of carbamazepine with 3,5-di­nitro­benzoic acid were examined. A detailed analysis revealed the existence of numerous inter­molecular inter­actions occurring between the components of the cocrystal and allowed additional knowledge to be obtained about their nature and energetics.

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Two 1,4,5,6-tetra­hydro­benzo[h]quinazolin-2-amine derivatives were synthesized and their structures were confirmed by single-crystal X-ray diffraction. They showed better water solubility and better anti-inflammatory activity than the starting ketones.

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The structural changes in three manno­pyran­ose compounds with varying degrees of O-acetyl­ation are compared. In general, O-acetyl­ation exerts little effect on the exo- and endocyclic C—C and endocyclic C—O bond lengths, but the exocyclic C—O bonds involved in O-acetyl­ation are lengthened by ∼0.02 Å.

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Synthesis, crystal structure studies and solvatochromic behavior of two 2-{5-[4-(di­methyl­amino)­phen­yl]penta-2,4-dien-1-yl­idene}malono­nitrile derivatives are reported and dis­cussed in comparison with their homologs having a shorter length of the π-conjugated bridge.

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A copper complex of ascidiacyclamide (ASC) was prepared to determine the effect of the change in ring size on the coordinated structure. The observed structural changes in the bis-CuII–βASC complex arising from ring expansion are particularly inter­esting in the context of the previously reported structure of the CuII–ASC complex.

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.

What are the 'most read' articles from the recent special issues?

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