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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.
research communications (GO)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.
research communications (GO)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.
research communications (GO)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.
research communications (GM)research communications (GO)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.
research communications (GM)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.
research communications (GO)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.
