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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

June 2016 issue

Highlighted illustration

Cover illustration: Three 3-benzylidenepyrrolidine-2,5-dione derivatives have been synthesized by the base-free catalytic Wittig reaction and have been analyzed by X-ray crystallography. A mechanism, backed up by 1H NMR analysis, is proposed for the formation of the products. See Schirmer, Spannenberg & Werner [Acta Cryst. (2016), C72, 504-508].

research papers


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The NHC proligand methyl­enebis(N-butyl­imidazolium) displays an inter­esting cation–anion connection pattern, in which three iodide anions inter­act simultaneously with the cisoid-oriented cation. A Hirshfeld surface analysis reveals the predominance of hydrogen bonding over anion–π inter­actions. Density functional theory calculations with aceto­nitrile as solvent reproduce the geometry of the cation.

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Two tautomeric forms of 2-amino-5,6-di­methyl­pyrimidin-4-one were obtained under aqueous crystallization conditions. One form consists of only the 1H-keto tautomer, while the other form has a 1:1 ratio of the 1H-keto and 3H-keto tautomers.

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Five crystals of purine 3′:5′-cyclic nucleotides, viz. cAMP·2H2O, cAMP·0.3H2O, cGMP·5H2O, Na(cGMP)·4H2O and Na(cIMP)·4H2O, have been characterized in terms of the nucleobase synanti conformation, ribose and O/P/O/C/C/C ring puckering, inter-nucleotide inter­actions and nucleotide–Na inter­actions. The synanti preference of various purine nucleotides is analysed statistically based on data from the Cambridge Structural Database.

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In a new cadmium (II) coordination polymer based on multidentate N-donor 2-[(1H-imidazol-1-yl)meth­yl]-1H-benzimidazole (imb) and bridging O-donor benzene-1,2-di­carboxyl­ate (1,2-bdic2−) ligands, binuclear [Cd2(1,2-bdic)2] units are connected by pairs of bridging imb ligands yielding an infinite one-dimensional chain.

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A CoII complex displays coordination in a distorted octa­hedral fashion by N atoms from four uniconazole [1-(4-chloro­phen­yl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol] ligands in the equatorial plane and two chloride ligands in axial positions. The anti­fungal activity of this complex is enhanced for Botryosphaeria ribis, Wheat gibberellic and Grape anthracnose compared with the fungicide uniconazole.

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The structures of two zinc(II) complexes of 5,6-dimethyl-2-(pyridin-2-yl)-1-[(pyridin-2-yl)meth­yl]-1H-benzimidazole were determined. The absorption and emission data of the complexes and the free ligand are reported. The spectra are examined in the context of a frontier orbital analysis based on DFT calculations of the benzimidazole ligand and the zinc(II) complexes.

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Two C24-epimeric ocotillol-type saponins were synthesized, and their structures were confirmed by spectral studies and single-crystal X-ray analysis. The epimerization of C24 resulted in remarkable differences in both the mol­ecular conformation and the crystal-packing arrangements.

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Three 3-benzylidenepyrrolidine-2,5-dione derivatives have been synthesized by the base-free catalytic Wittig reaction and have been analyzed by X-ray crystallography. A mechanism, backed up by 1H NMR analysis, is proposed for the formation of the products.

Special and virtual issues

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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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