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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

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.

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