issue contents

Journal logoSTRUCTURAL
ISSN: 2053-2296

July 2018 issue

Early view articles

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research papers

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In order to study the correlations between anti­convulsant activity and mol­ecular structure, the crystal structures of three new cinnamamide derivatives with proven anti­convulsant activity were determined by X-ray diffraction. The mol­ecular structures and inter­molecular inter­actions were analyzed in order to propose a pharmacophore model for cinnamamide derivatives.

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The coordination modes, hydrogen-bond patterns, supra­molecular architectures and π–π stacking inter­actions of three new Cd and Zn complexes of cytosine and 5-fluoro­cytosine, namely bis­(cytosine)di­iodido­cadmium(II), bis­(cytosine)dinitratocadmium(II) and (6-amino-5-fluorocytosine)aqua­dibromido­zinc(II)–4-amino-5-fluorocytosine (1/1), are described and analyzed.

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Three new pharmaceutical salts of the anti­oxidant drug emoxypine (EMX) with pharmaceutically acceptable maleic (Mlt), malonic (Mln) and adipic (Adp) acids ([EMX+Mlt], [EMX+Mln] and [EMX+Adp], respectively) were synthesized and their crystal structures characterized using single-crystal X-ray diffraction, solid-state DFT and QTAIMC analysis. The thermochemical and solubility properties of the three EMX salts were studied, with the maximum solubility increase (38 times) being observed for [EMX+Mln].

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A novel multifunctionalized 2-pyridone derivative was synthesized and its crystal structure was analyzed. A detailed optical analysis was performed and time-dependent density functional theory enables a mechanistic view of luminescence.

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A series of solid-state structures of 2- and 4-formyl­phenyl 4-substituted benzene­sulfonates were investigated. Remarkably, halogen-bonding inter­actions are found to be important to rationalize their solid-state crystal structures.

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To examine the role of different functional groups involved in the inter­molecular inter­actions and conformational geometries adopted in xanthenediones, a series of three substituted xanthenedione derivatives have been crystallized and analysed for their inter­molecular inter­actions via Hirshfeld analysis.

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Nine new 2-(4-acetyl-5-aryl-5-methyl-4,5-di­hydro-1,3,4-oxa­diazol-2-yl)-4-iodo­phenyl acetate compounds were synthesized, of which four show promising in vitro cytotoxicity on two human cancer cell lines.

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N—H⋯A (A = S and π) hydrogen bonds were studied in a new amido­thio­phospho­ester structure. The driving force for the N—H⋯π inter­action is the presence of the electron-rich (2,4,6-CH3)3C6H2 segment.

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Two new succinates of 1-hydroxypropan-2-aminium derivatives have been prepared and characterized by single-crystal X-ray diffraction. The N atoms are protonated by proton transfer from succinic acid. The salts display similar supra­molecular architectures, i.e. two-dimensional networks.

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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