Crystal structure and halogen–hydrogen bonding of a Delépine reaction inter­mediate

The reaction of 1,5-di­bromo­pentane with urotropine results in crystals of the title mol­ecular salt, 5-bromo­urotropinium bromide, crystallizing in space group P2₁/n. The packing is directed mainly by H⋯H van der Waals inter­actions and C—H⋯Br hydrogen bonds, as revealed by Hirshfeld surface analysis.

Six 1-halo­benzoyl-4-(2-meth­oxy­phen­yl)piperazines having Z′ values of one, two or four; disorder, pseudosymmetry, twinning and supra­molecular assembly in one, two or three dimensions

Among six closely related 1-halobenzoyl-4-(2-meth­oxy­phen­yl)piperazines, those with Z′ = 1 form one-dimensional hydrogen-bonded assemblies, those with Z′ = 2 form two-dimensional hydrogen-bonded assemblies, and that with Z′ = 4 forms a three-dimensional hydrogen-bonded assembly. Pseudosymmetry and inversion twinning are apparent when Z′ > 1.

Tetra­aqua­bis­(pyridine-3-carbo­nitrile-κN¹)nickel(II) benzene-1,4-di­carboxyl­ate tetra­hydrate

The structure of a nickel(II) terephthalate complex, viz. tetra­aqua­bis­(pyridine-3-carbo­nitrile)­nickel(II) benzene-1,4-di­carboxyl­ate tetra­hydrate is described.

Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-di­hydro­quinoxalin-2-one

The di­hydro­quinoxaline moiety in the title compound is not planar. In the crystal, C—H⋯O hydrogen bonds form helical chains about the crystallographic 2₁ axes. The chains pack with normal van der Waals contacts.

Crystal structure and Hirshfeld surface analysis of 4-(2,6-di­chloro­benz­yl)-6-[(E)-2-phenyl­ethen­yl]pyridazin-3(2H)-one

In the title pyridazinone derivative, the chloro­phenyl and pyridazinone rings being almost perpendicular, while the phenyl ring of the styryl group is coplanar with the pyridazinone ring. In the crystal, N—H⋯O hydrogen bonds form inversion dimers with an (8) ring motif and C—H⋯Cl hydrogen bonds also occur.

Crystal structure, Hirshfeld surface analysis, DFT and mol­ecular docking investigation of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)eth­oxy]quinoline-4-carboxyl­ate

In the crystal of the title compound, corrugated layers of mol­ecules extending along the ab plane are generated by C—H⋯O hydrogen bonds.

Two 3-amino-1H-pyrazol-2-ium salts containing organic anions, and an ortho­rhom­bic polymorph of 3-amino-1H-pyrazol-2-ium nitrate

The hydrogen-bonded assembly of 3-amino-1H-pyrazol-2-ium 3,5-di­nitro­benzoate monohydrate and bis­(3-amino-1H-pyrazol-2-ium) fumarate fumaric acid is two-dimensional, but that in the ortho­rhom­bic form of the simple salt 3-amino-1H-pyrazol-2-ium nitrate is three-dimensional.

Synthesis and structural characterization of hexa-μ₂-chlorido-μ₄-oxido-tetra­kis­{[4-(phenyl­ethyn­yl)pyridine-κN]copper(II)} di­chloro­methane monosolvate

The title compound, [Cu₄Cl₆O(C₁₃H₉N)₄], was obtained by the reaction of CuCl with 4-phenyl­ethynyl­pyridine in di­chloro­methane. The complex contains a tetra­hedron of four Cu^II cations coordinated to a central μ₄-O atom, with the six edges of the Cu₄ tetra­hedron bridged by Cl atoms. The Cu—O distances average 1.905 Å and Cu—Cl 2.418 Å.

Crystal structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetra­hydro-5H-pyrido[2,1-b]quinazolin-11-one

A short [2.592 (3) Å] intra­molecular N—H⋯O hydrogen bond leads to an S(6) graph-set motif. Inter­molecular π–π stacking and C—O⋯π inter­actions dominate the crystal packing.

Crystal and mol­ecular structures of di­chlorido­palladium(II) containing 2-methyl- or 2-phenyl-8-(diphenyphosphan­yl)quinoline

The steric requirement resulting from the substituted methyl or phenyl group at the ortho-position of the coordinating quinoline-N atom in 8-(di­phenyl­phosphan­yl)quinoline enforces the square-planar coordination geometry of the di­chlorido­palladium(II) center to be highly distorted.

Synthesis and crystal structures of [Al(H₂O)₆](SO₄)NO₃·2H₂O and [Al(H₂O)₆](SO₄)Cl·H₂O

Common features in the crystal structures of [Al(H₂O)₆](SO₄)NO₃·2H₂O and [Al(H₂O)₆](SO₄)Cl·H₂O are [Al(H₂O)₆]³⁺ octa­hedra and sulfate tetra­hedra. These components, the remaining anion (NO₃⁻ and Cl⁻, respectively) and lattice water mol­ecules are separated from each other. Inter­actions are mediated via medium–strong hydrogen bonding.

Redetermination of K₂Mg₃(OH)₂(SO₄)₃(H₂O)₂ from single-crystal X-ray data revealing the correct hydrogen-atom positions

A single-crystal X-ray diffraction study of K₂Mg₃(OH)₂(SO₄)₃(H₂O)₂ revealed the locations of all H atoms and hence a revised hydrogen-bonding scheme in comparison with a previous powder X-ray diffraction study.

Crystal structure of 2-hy­droxy-2-phenyl­aceto­phenone oxime

The phenyl rings are almost oriented perpendicularly. In the crystal, inter­molecular O—H_Oxm⋯N_Oxm, O—H_Hydr⋯O_Hydr, O—H′_Hydr⋯O_Hydr and O—H_Oxm⋯O_Hydr hydrogen bonds link the mol­ecules into infinite chains along the c-axis direction.

Synthesis, structure, and theoretical studies of a calcium complex of a unique dianion derived from 1-methyl­pyrrolidin-2-one

The synthesis, structure, and theoretical studies of a calcium complex of a unique dianion derived from N-methyl-2-pyrrolidine are explored.

Isolation and crystal structure of lawinal

The crystal structure of the natural product lawinal is reported. The compound crystallizes with monoclinic (I2) symmetry and with Z′ = 2.