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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

April 2021 issue

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Cover illustration: The crystallization of most pigments is a difficult job as these compounds are rather insoluble. In an effort by Tapmeyer et al. to crystallize the sodium salt of Pigment Red 52 from dimethylsulfoxide, single crystals of the DMSO solvate hydrate were obtained. In this first crystal structure for Pigment Red 52, the SO3- group is deprotonated with the COOH group protonated and, in contrast to related structures, coplanar with the naphthyl ring. See: Tapmeyer, Eisenbeil, Bolte & Bolte [Acta Cryst. (2021). E77, 402-405].

research communications


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A cluster containing copper(I), L-cysteine and chloride ions was synthesized and characterized by X-ray diffraction and FTIR spectroscopy.

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The crystal structure of the title compound, C17H19NO4, consists of nearly planar mol­ecules that are linked by inter­molecular C—H⋯O hydrogen bonding into chains along the b-axis direction.

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Reduced 3,4′-bi­pyrazole-2-carbo­thio­amides are formed in cyclo­addition reactions between chalcones and thio­semicarbazide, and these can undergo further cyclo­addition reactions to form oxothaazole of thia­zole substituents. Structure analysis establishes the regiochemistry of the cyclo­addition reactions and shows the very simple patterns of supra­molecular assembly in these compounds.

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Crystal structures of three substituted N-tosyl­pyrrole compounds are reported; these compounds show a variety of `weak' inter­molecular inter­actions owing to different substitution patterns and supra­molecular arrangements. The benefits of collecting crystal structure data to extreme resolution (0.5 Å) are discussed.

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In the crystal, the title mol­ecules are linked by inter­molecular C—H⋯N, C—H⋯Cl, C—H⋯π contacts and π–π stacking inter­actions. A Hirshfeld surface analysis was undertaken to qu­antify the inter­molecular inter­actions.

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The asymmetric units of compounds I and II both consist of two independent mol­ecules. In the crystal of I, mol­ecules are linked through N—H⋯O hydrogen bonds, forming inversion dimers with [R_{2}^{2}](8) ring motifs and with their mol­ecular planes parallel to (020). C—H⋯O inter­actions connect the dimers, forming a three-dimensional network. In the crystal of II, mol­ecules are linked by C—H⋯N, C—H⋯O and C—H⋯π inter­actions, resulting in a three-dimensional network.

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The relative conformations about the three chiral carbon atoms are established. The two fused five-membered rings and their N-bound aromatic substituents form a pincer-like motif. In the crystal, a combination of C—H⋯O and C—H⋯N hydrogen bonds and C—H⋯π(ring) inter­actions leads to the formation of layers parallel to the bc plane with the di­phenyl­pyrrole groups protruding from both sides of the layers.

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A sterically congested piperazine derivative, tert-butyl 4-[4-(4-fluoro­phen­yl)-2-methyl­but-3-yn-2-yl]piperazine-1-carboxyl­ate, was prepared using a modified Bruylants approach. Its novel chemistry with a synthetically useful second nitro­gen atom on the N-tert-butyl piperazine substructure generates a pharmacologically useful core.

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In the crystal structure, mol­ecules are linked by N—H⋯O, C—H⋯O and C—H⋯N hydrogen bonds, forming mol­ecular layers parallel to the bc plane, which inter­act by the van der Waals forces between them.

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The title compounds, 8-{1-[3-(cyclo­pent-1-en-1-yl)benz­yl]piperidin-4-yl}-2-meth­oxy­quinoline and 8-{4-[3-(cyclo­pent-1-en-1-yl)benz­yl]piperazin-1-yl}-2-meth­oxy­quinoline differ only in the nature of the central six-membered ring: piperidine in the first and piperazine in the second. They are isoelectronic (CH cf. N) and isotypic. The major contribution to the inter­molecular inter­actions in the crystals is from dispersion forces (Edis), reflecting the absence of classical hydrogen bonds.

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The title compound, C9H7NO2S, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit with Z = 4.In the mol­ecular skeleton of title compound, the angle between mean planes of the two mol­ecules A and B is 4.09 (1)°. The two mol­ecules A and B are involved in inter­molecular C—H⋯O and C—H⋯N hydrogen bonds.

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The structure of Cp′3U(BH4), (C5H4SiMe3)3U(BH4), at 112 K has triclinic (P[\overline{1}]) symmetry. It is of inter­est with respect to borohydride coordination modes.

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The crystal structure of 4-chloro-2-methyl-6-oxo-3,6-dideuteropyrimidin-1-ium chloride exhibits unusual angles about an sp2 C atom, which are confirmed by theoretical calculations.

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The isoxazolyl-benzimidazole moiety is not planar. In the crystal, N—H⋯N hydrogen bonds between neighboring benzimidazole rings form chains along the a-axis direction.

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The crystal structure of a DMSO monosolvate monohydrate of a previously unknown monosodium salt of the industrial inter­mediate Pigment Red 52 (P.R.52) with the formula Na+[C18H12ClN2O6S]·H2O·C2H6OS. The compound was obtained by in-house synthesis. The crystals have triclinic symmetry at 173 K. The crystal structure is built up by Na—O chains, which arrange the anions in polar/non-polar double layers.

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The quaternary A2W3SeO12 (A = NH4, Cs, Rb, K or Tl) selenites have been prepared in the form of single crystals by hydro­thermal and novel solid-state reactions. They were characterized by X-ray diffraction, thermal and spectroscopic studies. All of them have a hexa­gonal tungsten oxide (HTO) related [W3SeO12]2− anionic framework with pyramidally coordinated Se4+ ions.

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In the title complex, [Cu(2-nitro­benzoate)2(tmeda)], the central metal atom has distorted square-planar geometry with one oxygen atom each from two 2-nitro­benzoate ligands and two TMEDA ligand nitro­gen atoms.

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The synthesis and solid-state structure of the fumarate salt of the synthetic psychedelic 5-meth­oxy-N,N-di­allyl­tryptamine (5-MeO-DALT) is reported.

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In the crystal of the title mol­ecular salt, ion pairs are linked by C—H⋯Br and N—H⋯Br hydrogen bonds, which are connected into helical chains extending along the c-axis direction by weak, electrostatic S⋯Br inter­actions.

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In the title mol­ecular salt, (C6H16N2)[CoCl4], the complete dication is generated by crystallographic inversion symmetry and the piperazine ring adopts a chair conformation with the pendant methyl groups in equatorial orientations. The complete dianion is generated by crystallographic twofold symmetry. In the crystal, the (C6H16N2)2+ and [CoCl4]2− ions are linked by N—H⋯Cl and C—H⋯Cl hydrogen bonds, thereby forming a two-dimensional supra­molecular network.

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In the crystal structure of the title compound the CoII cations are octa­hedrally coordinated by two terminal N-bonded thio­cyanate anions and four 3-(amino­meth­yl)pyridine coligands, of which two are coordinated through the pyridine N atom and two through the amino N atom. The cations are linked by the coligands into layers, that are further connected into a three-dimensional network by inter­molecular N—H⋯S hydrogen bonding.

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The single-crystal structures of several maleate salt of bedaquiline, a drug used for the treatment of drug-resistant tuberculosis (TB), are described.

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The structure, coordination geometry and extended hydrogen-bonded network of tris­(ethane-1,2-di­amine-κ2N,N′)cobalt(III) bis­(iodide) triiodide is discussed.

addenda and errata


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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