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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

October 2022 issue

Highlighted illustration

Cover illustration: The principles of crystal packing and space-group symmetry are outlined in a manner conducive to the teaching of basic concepts for a simple planar five-membered heterocycle, 1,3,5-trimethyl-1H-pyrazole, which is constrained to lie on the crystallographic mirror plane of space group Pnma. See: Terwingen & Englert [Acta Cryst. (2022). E78, 966–970].

modern approaches and tools for teaching crystallography


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The title compound represents a textbook example for the arrangement of small mol­ecules and space-group symmetry: in space group Pnma the mirror planes should be occupied to ensure efficient space filling.

research communications


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The solvothermal reaction of H3BO3, sodium tert-butoxide, Rb2CO3 and pyridine led to a new alkaline metal borate hexa­rubidium hexa­hydroxy­dodeca­borate dihydrate. Its structure contains a large cyclic dodeca­oxoboron cluster, [B12O18(OH)6]6−, formed by six {B3O3} rings. In the crystal, O—H⋯O hydrogen bonds between the components lead to the formation of a three-dimensional supra­molecular framework.

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The crystal structure of the title compound comprises polymeric chains formed by two independent copper(II) polyhedra, [CuN2O2] and [CuN4O2], which are linked by sulfate anions and stabilized by extended hydrogen-bonding, C—H⋯π and π–π inter­actions.

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The packing of isoxaflutole mol­ecules can be rationalized in terms of a hierarchy of inter­action energies within columnar and layer arrangements, in each case dominated by the dispersion energy term.

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The synthesis, crystal structure, absolute configuration, spectroscopic and spectrometric details of topiramate azido­sulfate, a precursor to the anti-convulsant drug topiramate, are presented.

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The title compound is a non-liquid crystal with a bent-shaped mol­ecule in which adjacent aromatic rings are close to perpendicular to each other.

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The crystal structures of the title compounds consist of discrete octa­hedral complexes that are arranged in such a way that cavities are formed in which the solvate mol­ecules are located.

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In the crystal of the title compound, mol­ecules are linked by N—H⋯N hydrogen bonds into chains running parallel to the c axis.

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The solvothermal reaction of H3BO3, KCF3SO3, Mg(CF3SO3)2 and pyridine led to a new alkali- and alkaline-earth-metal borate. Its structure features an intricate three-dimensional framework built from [B6O13]8− clusters, thus resulting in a six-connected achiral net with high symmetry.

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The first crystal structure is reported of a mol­ecule containing the 1,4,2-di­thia­zole-5-thione heterocycle. The packing features aromatic π–π stacking, weak C—H⋯S inter­actions and short S⋯S inter­actions.

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The syntheses and low-temperature (90 K) crystal structures of benzyl N′-[(E)-2-hydroxybenzylidene]hydrazinecarboxylate and benzyl N′-[(E)-5-bromo-2-hydroxybenzylidene]hydrazinecarboxylate are presented.

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Eleven (4-phen­yl)piperazinium salts containing organic anions have been prepared and structurally characterized.

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The syntheses and low-temperature (90 K) crystal structures of 1-benzoyl-4-(4-nitro­phen­yl)piperazine and 1-(4-bromo­benzo­yl)phenyl­piperazine are presented.

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The structures of two solvates of the zwitterionic prodrug of the psychedelic 4-HO-DiPT are reported.

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In the title hydro­chloride salt, the cation shows an unusually long Si—C bond length. In the crystal, the cations and anions are linked by N—H⋯Cl hydrogen bonds to generate [001] chains.

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The crystal structure of the title gold(I) complex is described. The geometry around the gold atom is nearly linear, and the phospho­rus atom of the ligand adopts a slightly distorted tetra­hedral geometry. The structure features extensive disorder of the thienyl and phenyl groups with the thienyl substituent disordered over all three possible positions. Mol­ecules of the title compound are held together in the solid state via a variety of inter­molecular C—H⋯π inter­actions.

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Unexpected dual inter­molecular hydrogen bonding has been observed in a class of N-aryl-substituted ortho-phenyl­ene di­amine compounds. Initially detected in solution by the observation of unexplained signals in the 1H NMR spectrum, it was further corroborated by two-dimensional COSY NMR spectroscopy and solid-state X-ray crystallography data.

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The crystal structure of the trans isomer of monoglycidyl ether of iso-eugenol [GE-isoEu; systematic name 2-({2-meth­oxy-4-[(E)-1-propen-1-yl]phen­oxy}meth­yl)oxirane] was determined. From a supra­molecular point of view, mol­ecules of GE-isoEu are stacked through offset π-stacking inter­actions involving the aromatic rings.

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The recrystallization of clozapine N-oxide hydro­chloride from a range of solvents leads to the loss of half an equivalent of HCl and the formation of single crystals of a hydrogen-bond-linked poly[n]catenane of clozapine N-oxide hemi­hydro­chloride.

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The crystal structure of anhydrous 2,5-dhy­droxy­terephthalic acid, C8H6O6, was solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.

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The triclinic structures of dicobalt and dinickel 4,4′-bi­phenyldi­carboxyl­ate di­hydroxide, M2(O2CC6H4C6H4CO2)(OH)2 were established using laboratory X-ray powder diffraction data. These structures, as well as that of Mn2(O2CC6H4C6H4CO2)(OH)2, were optimized using density functional techniques. The structure of di­ammonium 4,4′-bi­phenyldi­carboxyl­ate was also solved using laboratory powder data.

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The title compound, tert-butyl acetyl­carbamate, was synthesized by a green method using natural phosphate as a catalyst. The crystal packing shows pairs of mol­ecules forming dimers. These pairs generate centrosymmetric rings with [R_{2}^{2}](8) motifs linked by a double N—H⋯O=C hydrogen bond. Hirshfeld surface analysis indicates that the major contributions to the crystal packing are from H⋯H (42.6%) and O⋯H (26.7%) contacts.

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Three mol­ecules of the title compound are present in the asymmetric unit, exhibiting different conformations relative to the eth­oxy group.

Research communications

Research communications are designed to help authors bring out the science behind their structure determinations. Authors are encouraged to report more than one structure in the same communication and also to include the results of investigations with other techniques. The Research communications format makes Acta E the natural home for structure determinations with interesting science to report.

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