issue contents

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

April 2018 issue

Highlighted illustration

Cover illustration: Seven new 1,4-diaryl-5-tri­fluoro­methyl-1H-1,2,3-triazoles have been synthesized and their X-ray structures determined and compared to that of J147, a recently reported promising new drug for the treatment of Alzheimer's disease. B3LYP/6-311++G(d,p) calculations have been performed to determine the potential surface and the mol­ecular electrostatic potential (MEP) of J147, and to examine the correlation between hydrazone J147 and the 1,2,3-triazoles. See Farrán, Bonet, Claramunt, Torralba, Alkorta & Elguero [Acta Cryst. (2018), C74, 513-522].

research papers


link to html
The 1:1 adduct of pyridine and urea crystallizes in the P21/c space group with Z = 4 (Z′ = 1). The structure is of a standard type for urea adducts, whereby the urea mol­ecules form a ribbon consisting of linked R_{2}^{2}(8) rings and the pyridine mol­ecules are attached to the periphery of the ribbon by bifurcated (N—H⋯)2N hydrogen bonds. The 1:1 adduct of pyridine and thio­urea crystallizes in the P21/n space group with Z = 32 (Z′ = 8). The structure displays similar ribbons to those of the urea adduct.

link to html
The synthesis and structural determination of the di­ethyl­ammonium and propyl­ammonium salts of bis­(salicylato)borate are reported. The crystal structures are stabilized by N—H⋯O, C—H⋯O and C—H⋯π/N—H⋯O hydrogen bonds. The salts displays a strong blue-light emission with maxima around 490 nm which appears to be derived from the intramolecular charge transfer (ICT) excited state.

link to html
A novel CoII-containing twofold inter­penetrated coordination polymer was assembled with the flexible ligand 5-[(4-carb­oxy­phen­oxy)meth­yl]isophthalic acid. The polymer adopts a (3,5)-connected topology and shows anti­ferromagnetic inter­actions between the two CoII cations in the asymmetric unit.

link to html
The mol­ecule [1-(pyrazin-2-yl)ethyl­idene]hydrazine consists of an imine linkage with an N—N bond length of 1.3540 (14) Å. This asymmetric compound is nearly planar and adopts an E configuration about the azomethine C=N double bond. In the solid state, there are two inter­molecular N—H⋯N inter­actions that inter­connect the mol­ecules into a two-dimensional network.


link to html
Two conformational polymorphs of a hydro­quinone derivative with flexible di­benzyl­amino groups were obtained. A partial conformational difference in the mol­ecular structures leads to significant structural differences in their mol­ecular arrangements.

link to html
Eleven crystal structures of a series of substituted titanocene dihalides are reported and characterized by single-crystal X-ray diffraction and additional analytical data.

link to html
The novel dinuclear cyano­phenyl­boronic ester 4,4′-(2,4,8,10-tetra­oxa-3,9-dibora­spiro­[5.5]undecane-3,9-di­yl)dibenzo­nitrile was prepared by condensation of 4-cyano­phenyl­boronic acid and penta­erythritol. Density functional theory (DFT) calculations with ethanol as solvent reproduced reasonably well the HOMO and LUMO.

link to html
Single crystals of the vanadate garnet Ca2NaCd2V3O12 were synthesized using the floating-zone method and the crystal structure was investigated using single-crystal X-ray diffraction. The effectiveness of substitution of the garnet Y-site cation with reference to previous structural studies of vanadate garnets was considered.

link to html
The benzo­phenone structural unit is shown to be polymorphic regardless of the substituents around the hydro­carbon core.

link to html
The structures of four alkali metal salt forms of sulfadiazine and two organic salt forms of sulfadiazine are described and the bonding modes of the sulfadiazine ligand are discussed.

link to html
The synthesis and crystal structure of a monoclinic polymorph of the dimer of 9-anthraldehyde have been investigated, together with a theoretical evaluation of its natural bonding orbitals, electronic transitions and second-order hyperpolarizability. The crystal structure shows the formation of one-dimensional chains through inter­molecular C—H⋯O hydrogen bonds linked by C—H⋯π(ring) inter­actions.

link to html
In the crystal structures of nine new salts of the anti­folate drugs trimethoprim and pyrimethamine, the pyrimidine N1 atom is protonated. The cation inter­acts with the corresponding anion primarily via a pair of N—H⋯O hydrogen bonds, generating the robust R_{2}^{2}(8) supra­molecular heterosynthon. The pyrimidinium cation also forms base pairs via a pair of N—H⋯N hydrogen bonds, generating a ring motif [R_{2}^{2}(8) supra­molecular homosynthon]. Quadruple DDAA/DADA arrays of hydrogen bonds and noncovalent Cl⋯Cl, Cl⋯O, C—Br⋯π, C—Cl⋯π, C—H⋯π and π–π inter­actions further stabilize the crystal structures.

link to html
Two new CoII coordination polymers with multifunctional 5-amino-2,4,6-tri­bromo­isophthalic acid (H2ATBIP) and isomeric bis­(imidazole) ligands have been prepared and characterized.

link to html
Seven new 1,4-diaryl-5-tri­fluoro­methyl-1H-1,2,3-triazoles have been synthesized and their X-ray structures determined and compared to that of J147, a recently reported promising new drug for the treatment of Alzheimer's disease. B3LYP/6-311++G(d,p) calculations have been performed to determine the potential surface and the mol­ecular electrostatic potential (MEP) of J147, and to examine the correlation between hydrazone J147 and the 1,2,3-triazoles.

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?

Follow Acta Cryst. C
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds