forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section E: Crystallographic Communications.

See also Forthcoming articles in all IUCr journals.

Accepted 11 December 2018

Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohydrate at 100 K

Single crystal X-ray diffraction analysis and Hirshfeld surface analysis of the title compound were carried out to analyse qu­anti­tatively the inter­molecular inter­actions involved in the crystal packing. The electrostatic potential surface was generated over the Hirshfeld surface to visualize the potential active sites.

Accepted 11 December 2018

Crystal structure of catena(tris­(μ2-2,5-di­oxy-1,4-benzo­quinone)­hexa­aqua­dierbium(III) octa­deca­hydrate)

The title lanthanide complex is isostructural with its La, Gd, Yb and Lu analogues. The Er3+ ion, located on a threefold rotation axis, is nine-coordinated in a distorted tricapped trigonal–prismatic geometry, which is completed by six oxygen atoms from three dhbq2− ligands and three oxygen atoms from coordinated water mol­ecules. Each dhbq2− ligand acts as a μ2-bis­(bidentate) bridging mode to connect two Er3+ ions to form honeycomb (6,3) two-dimensional sheets extending in the ab plane.

Accepted 11 December 2018

Crystal structure of 3,6-bis­(pyridin-2-yl)-1,4-di­hydro-1,2,4,5-tetra­zine

In the crystal structure, inter­molecular N—H⋯N hydrogen bonds link the mol­ecules into infinite ribbons extending along the [100] direction.

Accepted 10 December 2018

Crystal structure and Hirshfeld surface analysis of N,N′-[ethane-1,2-diylbis(­oxy)]bis­(4-methyl­benzene­sulfonamide)

In the crystal, the mol­ecules are linked by N—H⋯O hydrogen bonds into supra­molecular chains propagating along the [101] direction.

Accepted 10 December 2018

Crystal structure and Hirshfeld surface analysis of a chalcone derivative: (E)-3-(4-fluoro­phen­yl)-1-(4-nitro­phen­yl)prop-2-en-1-one

The mol­ecular structure of the title chalcone derivative is nearly planar and the mol­ecule adopts a trans-configuration with respect to the conjugated C=C double bond. In the crystal, the mol­ecules are connected by weak inter­molecular C—H⋯O and C—H⋯F hydrogen bonds into sheets parallel to (104). Weak inter­molecular π–π inter­actions also occur.

Accepted 7 December 2018

Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-1-(4-bromo­phen­yl)-3-(3-fluoro­phen­yl)prop-2-en-1-one

The title halogenated organic chalcone was prepared by a Claisen–Schmidt condensation reaction. A Hirshfeld surface analysis was carried out to reveal the percentage contributions of the inter­molecular inter­actions. A theoretical study was performed using the density functional theory (DFT) at B3LYP with the 6–311 G++(d,p) basis set level to compare with the experimental results of the X-ray analysis and UV–vis absorption analysis in term of the geometrical parameters, HOMO-LUMO energy gap and charge distributions.

Accepted 29 November 2018

Crystal structure of (RS)-4-(3-carb­oxy-1-ethyl-6,8-di­fluoro-4-oxo-1,4-di­hydro­quinolin-7-yl)-2-methyl­piperazinium 3-carb­oxy-5-fluoro­benzoate

Reaction of lomefloxacin [(RS)-4-(3-carb­oxy-1-ethyl-6,8-di­fluoro-4-oxo-1,4-di­hydro­quinolin-7-yl)-2-methyl­piperazine, Lf] with 5-fluoro­isophthalic acid leads to a charge-assistant hydrogen-bonding network between HLf+ cations and 3-carb­oxy-5-fluoro­benzoate anions.


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