Synthesis and structure of a complex of copper(I) with L-cysteine and chloride ions containing Cu₁₂S₆ nanoclusters

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

Synthesis and crystal structure of allyl 7-(di­ethyl­amino)-2-oxo-2H-chromene-3-carboxyl­ate

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.

Reduced 3,4′-bi­pyrazoles carrying thio­phene and thia­zole substituents: structures of two intermediates and two products

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.

Crystal structures of 4-bromo-2-formyl-1-tosyl-1H-pyrrole, (E)-4-bromo-2-(2-nitro­vin­yl)-1-tosyl-1H-pyrrole and 6-(4-bromo-1-tosyl­pyrrol-2-yl)-4,4-di­methyl-5-nitro­hexan-2-one

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.

Crystal structure and Hirshfeld surface analysis of 4-(4-chloro­phen­yl)-5-methyl-3-{4-[(2-methyl­phen­yl)meth­oxy]phen­yl}-1,2-oxazole

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.

Crystal structures of 1-(4-chloro­phen­yl)-4-(4-methyl­phen­yl)-2,5-dioxo-1,2,5,6,7,8-hexa­hydro­quinoline-3-carb­oxy­lic acid and 4-(4-meth­oxy­phen­yl)-1-(4-methyl­phen­yl)-2,5-dioxo-1,2,5,6,7,8-hexa­hydro­quinoline-3-carbo­nitrile

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 (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.

Crystal structure and Hirshfeld surface analysis of (3S,3aR,6aS)-3-(1,3-di­phenyl-1H-pyrazol-4-yl)-5-(4-meth­oxy­phen­yl)-2-phenyl-3,3a,4,5,6,6a-hexa­hydro-2H-pyrrolo­[3,4-d][1,2]oxazole-4,6-dione

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.

Crystal structure of tert-butyl 4-[4-(4-fluoro­phen­yl)-2-methyl­but-3-yn-2-yl]piperazine-1-carboxyl­ate

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.

Crystal structure and Hirshfeld surface analysis of 3-cyano-4-hy­droxy-2-(4-methyl­phen­yl)-6-oxo-N-phenyl-4-(thio­phen-2-yl)cyclo­hexane-1-carbox­amide 0.04-hydrate

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.

The crystal structures, Hirshfeld surface analyses and energy frameworks of 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

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 (E_dis), reflecting the absence of classical hydrogen bonds.

Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thio­phen-2-yl­methyl­idene)isoxazol-5(4H)-one

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.

Crystallographic characterization of (C₅H₄SiMe₃)₃U(BH₄)

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

Structural and theoretical studies of 4-chloro-2-methyl-6-oxo-3,6-dideuteropyrimidin-1-ium chloride (d⁶)

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.

Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methyl­isoxazol-3-yl)meth­yl]-1H-benzimidazole

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.

First crystal structure of a Pigment Red 52 compound: DMSO solvate hydrate of the monosodium salt

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.

Structural characterization of quaternary selenites of tungsten(VI), A₂W₃SeO₁₂ (A = NH₄, Cs, Rb, K or Tl)

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.

Crystal structure and Hirshfeld surface analysis of a copper(II) complex containing 2-nitro­benzoate and tetra­methyl­ethylenedi­amine ligands

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.

`Foxtrot' fumarate: a water-soluble salt of N,N-di­allyl-5-methoxytryptamine (5-MeO-DALT)

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

Crystal structure of (E)-1-(3-benzyl-5-phenyl-1,3-thia­zol-2-yl­idene)-2-[(E)-1,2,3,4-tetra­hydro­naphthalen-1-yl­idene]hydrazin-1-ium bromide

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.

Crystal structure and Hirshfeld surface analysis of trans-2,5-di­methyl­piperazine-1,4-diium tetra­chlorido­cobaltate(II)

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.

Synthesis, crystal structure and thermal properties of poly[bis­[μ₂-3-(amino­meth­yl)pyridine]­bis­(thio­cyanato)­cobalt(II)]

In the crystal structure of the title compound the Co^II 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.

Maleate salts of bedaquiline

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

Structure of Λ(δλλ)-[Co(en)₃]I₃(I)₂

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

Chlorido­tetra­kis­(imidazole)­copper(II) chloride. Corrigendum

Corrigendum to Acta Cryst. (2007), E63, m2536.