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 18 February 2019

Host–guest supra­molecular inter­actions between a resorcinarene-based cavitand bearing a –COOH moiety and acetic acid

Acetic acid is a by-product of peracetic acid with acute irritant properties when present in air. The cavitand 5,11,17,23-tetra­methyl-4,24:6,10:12,16:18,22-tetra­kis­(methyl­enedi­oxy)resorcin[4]arene functionalized at the upper rim with a carb­oxy­lic acid group, CavCOOH-in, was synthesized and crystallized with acetic acid to evaluate its mol­ecular recognition properties towards this analyte in the solid state.

Accepted 17 February 2019

Synthesis and crystal structure of 2,4,6,8-tetra­kis­(3,5-di-tert-butyl­phen­oxy)pyrimido[5,4-d]pyrimidine: expansion of the Piedfort concept

The title host compound, designed to self-assemble to form a new type of extended core Piedfort unit reminiscent of an eight-legged spider host, forms a number of crystalline inclusion compounds favouring oxygen-containing guest mol­ecules. We have established the presence of this unit in the unsolvated mol­ecular crystal at 100 K, which is monoclinic, space group P21/n, with Z = 8. The new Piedfort unit is chiral and its core structure closely approximates to D2 symmetry, with both enanti­omers present in the crystal. Rather than being superposed with a staggered arrangement of nitro­gen atoms, the rings are rotated by an angle of approximately 45° with respect to each other.

Accepted 15 February 2019

Ethyl 2-(4-benzyl-3-methyl-6-oxo-1,6-di­hydropyridazin-1-yl)acetate: crystal structure and Hirshfeld surface analysis

In the title mol­ecule, the oxopyridazinyl ring is N-bound to an ethyl­acetate group with benzyl and methyl groups substituted at adjacent C atoms. In the mol­ecular packing, methyl­ene-C—H⋯O(ring carbon­yl) and N(pyridazin­yl) inter­actions result in the formation of a supra­molecular tape along the a-axis direction.

Accepted 15 February 2019

Synthesis and crystal structure of a new coordination polymer based on lanthanum and 1,4-phenyl­enedi­acetate ligands

The crystalline structure of a new three-dimensional coordination polymer based on LaIII and 1,4-phenyl­enedi­acetate ligands is described.

Accepted 14 February 2019

Crystal structure, Hirshfeld surface analysis and DFT study of (2Z)-2-(4-fluoro­benzyl­idene)-4-(prop-2-yn-1-yl)-3,4-di­hydro-2H-1,4-benzo­thia­zin-3-one

In the title compound, the heterocyclic portion of the di­hydro­benzo­thia­zine unit adopts a shallow boat conformation. The propynyl substituent is nearly perpendicular to the plane formed by the rails of the boat. In the crystal, inversion dimers are formed by weak C—H⋯F hydrogen bonds with the dimers forming oblique stacks along the a-axis direction.

Accepted 12 February 2019

Crystal structure of potassium [4-amino-5-(benzo[d]thia­zol-2-yl)-6-(methyl­sulfan­yl)pyrimidin-2-yl](phenyl­sulfon­yl)aza­nide di­methyl­formamide monosolvate hemihydrate

The title compound, the potassium salt of a benzo­thia­zol(methyl­sulfan­yl)pyriminidine, was obtained in a reaction designed to deliver a neutral 2-pyrimidylbenzo­thia­zole. It crystallized with two independent mol­ecular units in the asymmetric unit.

Accepted 2 January 2019

Synthesis, crystal structure, spectroscopic features and Hirshfeld surfaces of 2-methyl-3-[(2-methyl­phen­yl)carbamo­yl]phenyl acetate

2-Methyl-3-[(2-methyl­phen­yl)carbamo­yl]phenyl acetate was synthesized, characterized by IR spectroscopy, and its crystal structure was determined from single-crystal data. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds. The two independent mol­ecules in the asymmetric unit adopt different conformations.

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