issue contents

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

May 2016 issue

Highlighted illustration

Cover illustration: Eight crystal structures of 5-(hy­droxy­meth­yl)uracil, 5-carb­oxy­uracil and 5-carb­oxy-2-thio­uracil are presented as the results of a study of their preferred hydrogen-bonding patterns and a conformational study. In six of the structures, intra­molecular S(6) inter­actions are formed by the carb­oxy group, while in one structure, inter­molecular R22(8) motifs are observed instead. A coplanar conformation of all non-H atoms is preferred in all structures. See Seiler, Hützler & Bolte [Acta Cryst. (2016), C72, 379-388].

research papers


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The tetra­hydro-1-benzazepine nucleus is considered to be a good scaffold for the development of novel mol­ecules which can exhibit bioactivity. In this work, we report the crystallographic study of five new compounds with potential anti­parasitic properties against Trypanosoma cruzi and Leishmania chagasi.

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The solvothermal synthesis of a hydro­stable and twofold three-dimensional zinc-based metal–organic framework (MOF) involving 4,4′-oxydibenzoate and 3,3′-dimethyl-4,4′-bi­pyridine ligands, leads to a material that displays an intense blue luminescence.

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Eight crystal structures of 5-(hy­droxy­meth­yl)uracil, 5-carb­oxy­uracil and 5-carb­oxy-2-thio­uracil are presented as the results of a study of their preferred hydrogen-bonding patterns and a conformational study. In six of the structures, intra­molecular S(6) inter­actions are formed by the carb­oxy group, while in one structure, inter­molecular R_{2}^{2}(8) motifs are observed instead. A coplanar conformation of all non-H atoms is preferred in all structures.

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A one-dimensional cadmium(II) coordination polymer has been synthesized based on the new asymmetric ditopic ligand 4-[4-(1H-imidazol-1-yl)phen­yl]pyridine (IPP). The chains are extended into a two-dimensional layer structure via O—H⋯O and O—H⋯N hydrogen bonds and π–π inter­actions.

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In two polymorphs of the NiII POCOP pincer complex, the NiII atom is found in a distorted square-planar coordination geometry. In the first polymorph, the arene rings are nearly coplanar, while in the second polymorph, the arene rings are almost perpendicular to one another. The supra­molecular structure is directed by the presence of weak C—H⋯O=X (X = C or N) inter­actions, forming two- and three-dimensional chain arrangements.

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10β,17β-Di­hydroxy-17α-methylestr-4-en-3-one was obtained as a result of microbial transformation of methyl­oestrenolone. Its three-dimensional structure was determined by single-crystal X-ray diffraction and was refined using transferred multipolar parameters from an electron-density database.

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Two new precursors to sustained NO-releasing materials have been characterized. The structures are compared with reported analogues, revealing significant differences in mol­ecular conformation, inter­molecular inter­actions, and packing that result from modest changes in functional groups. The structures are also discussed in terms of potential NO-release capability.

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Two pseudo-enanti­omeric forms of N-benzyl-4-hy­droxy-1-methyl-2,2-dioxo-1H-2λ6,1-benzo­thia­zine-3-carboxamide have been crystallized from different solvents. A pharmacological study has shown that the analgesic effect of form A (from methyl­ene chloride) is almost four times as high as that of form B (from N,N-dimethyl­formamide, ethanol, ethyl acetate or xylene).

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A non-oxo divanadium(IV) complex with bridging methano­late ligands and tris(2-sulfanidylphenyl)phosphane ligands was synthesized and structurally characterized. The magnetic data indicate a paramagnetic nature with an S = 1 spin state.

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The crystal structures of the regioisomeric 4-(2/4-meth­oxy­phen­yl)-4-thia­zoline-2-thio­nes reveal the thione tautomeric form for both, in agreement with the results of ab initio calculations [PBE/6-311G(d,p)]. The conformations found in the crystals are also compared to data from an ab initio energy-relaxed scan.

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A new dichloride-bridged one-dimensional polymeric CdII–Schiff base complex has been synthesized and characterized by elemental analyses, UV and IR spectroscopies, and single-crystal X-ray diffraction. The photoluminescence properties of the complex show it to have a strong red emission in the solid state at room temperature.

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The role of the 2-amino­pyridinium cation in five organically templated hexaaquametal(II,III) materials is governed by the formation of characteristic charge-assisted hydrogen-bonded pairs with sulfate anions and the presence of π–π inter­actions between the cations.

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The supra­molecular architectures in CoII and CuII complexes of thio­phene-2-carboxyl­ate and 2-amino-4,6-di­meth­oxy­pyrimidine have been investigated. The CoII complex is mononuclear and the CuII complex is a one-dimensional coordination polymer. In the CoII complex, the coordinated chloride and coordinated/uncoordinated water molecules play a major role in building the supra­molecular architecture.

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A binuclear terpyridine cobalt(II) complex exhibits a very strong third-order nonlinear optical saturable absorption (SA) in a thin film with an absorptive coefficient β of −37.3 × 10−7 m W−1.

Special and virtual issues

Acta Crystallographica Section C is planning special issues on

NMR Crystallography

Scorpionates: a golden anniversary

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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