Synthesis and structure of 4-bromo-2-chloro­phenyl 4′-meth­oxy-[1,1′-biphen­yl]-4-carboxyl­ate featuring short halogen⋯oxygen contacts

The extended structure features short halogen⋯oxygen contacts [Cl⋯O = 2.991 (3), Br⋯O = 3.139 (2) Å], forming mol­ecular sheets lying parallel to (101).

Orthosilicates with glaserite-type crystal structures: Na₂BaZr[SiO₄]₂ and Na₂BaHf[SiO₄]₂

The two title oxides are new isotypic silicates, crystallizing in the non-centrosymmetric space group P3. The crystal structures were analysed with two twin components in each case.

Synthesis and crystal structure study of (R,R)-TMCDA ethanol derivatives doubly protonated with FeCl₄⁻ and Cl⁻ as counter-ions

The synthesis and structural characterization of the crystal forms of (R,R)-TMCDA and its ethanol derivative, both doubly protonated with FeCl₄⁻ and Cl⁻ as counter-ions, are reported. A notable feature across both synthesized compounds is the presence of N—H⋯Cl hydrogen bonds of moderate strength in the solid state. In the case of the ethanol derivative of (R,R)-TMCDA, the structure also reveals the formation of inter­molecular O–H⋯Cl hydrogen bonds.

An Ni-based coordination polymer with a bamboo-like crystal structure

An Ni-based coordination polymer with a crystal structure reminiscent of bamboo has been synthesized, the Ni²⁺ ions exhibiting a slightly distorted octa­hedral coordination geometry with N atoms and O atoms.

Synthesis and crystal structure of 2-(2,4-dioxo-6-methyl­pyran-3-yl­idene)-4-(4-hy­droxy­phen­yl)-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepine

In the crystal, O—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules, enclosing R₂²(16) and R₂²(24) ring motifs, to generate [110] chains. Very weak π–π stacking inter­actions between the phenyl rings of adjacent mol­ecules help to consolidate a three-dimensional architecture.

Crystal structure and Hirshfeld surface analysis of the fungicide metconazole

The crystal structure of [(1S,5R)/(1R,5S)]-cis-metconazole at 100 K is presented along with a Hirshfeld surface analysis com­paring the similarities of the atom–atom contacts involving the two independent mol­ecules in the asymmetric unit.

Crystal structure, Hirshfeld surface analysis and DFT studies of 4-amino-N′-[(1E)-1-(3-hy­droxyphen­yl)ethyl­idene]benzohydrazide

In the crystal structure of the title compound, C₁₅H₁₅N₃O₂, O—H⋯O and N—H⋯O hydrogen bonds lead to the formation of layers extending parallel to (010).

Di-μ₃-chlorido-1:2:3κ³Cl;2:3:4κ³Cl-di-μ₂-chlorido-1:2κ²Cl;3:4κ²Cl-tetra­kis­[(4-amino-1,5-di­methyl-2-phenyl-2,3-di­hydro-1H-pyrazol-3-one-κ²N⁴,O)chlorido­cadmium(II)] 1.7-hydrate: a new six-coordinate geometry index, τ₆

A new tetra­nuclear cadmium(II) com­plex of 4-amino­anti­pyrine and chloride ions was synthesized using methanol as solvent. The com­plex possesses inversion symmetry with two independent Cd²⁺ ions that have different coordination spheres, one fivefold and the other sixfold. A new geometry index, τ₆, is propossed to qu­anti­tatively describe the geometry of a sixfold coordinated atom.

Crystal structure of bis­(diiso­propyl­amino)­fluoro­borane

Bis(diiso­propyl­amino)­fluoro­borane was previously identified as a product of reactions of (diiso­propyl­amino)­difluoro­boranes in the presence of Na/K alloy, but its structure was never elucidated. The structure reported here will contribute to the understanding of the basic binding situation and properties, and will provide a more com­plete picture when com­pared with analogous structures.

Synthesis and crystal structure analysis of substituted bi­cyclo­[3.3.1]nona­nones

A set of novel bi­cyclo­[3.3.1]nona­nones were synthesized and structurally elucidated by NMR, HRMS and X-ray crystallography.

Synthesis, crystal structure and Hirshfeld surface analysis of 5,5-di­phenyl-3-(prop-2-yn-1-yl)imidazolidine-2,4-dione

The mol­ecular structure and crystal packing of 5,5-diphenyl-3-(2-propyn-1-yl)imidazolidine-2,4-dione were studied using single-crystal X-ray diffraction and Hirshfeld surface analysis..

Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[4-(2-methyl­prop­yl)phen­yl]-N′-[(1Z)-1-(thio­phen-2-yl)ethyl­idene]propane­hydrazide

In the crystal of the title compound, N—H⋯O hydrogen bonds lead to the formation of dimers with an inter­action energy of −70.5 kJ mol⁻¹. The two-dimensional fingerprint plots indicate that the major contributions to the crystal packing are from H⋯H (67.9%), C⋯H (13.7%), O⋯H (7.3%) and S⋯H (4.3%) inter­actions.

Synthesis, crystal structure and thermal properties of di­aqua­bis­(4-methyl­pyridine-κN)bis­(thio­cyanato-κN)cobalt(II)

In the title compound, the Co^II cations are octa­hedrally coordinated by two N-bonded thio­cyanate anions, two 4-methyl­pyridine ligands and two water mol­ecules into discrete complexes that are linked by O—H⋯S hydrogen bonds into layers. Upon heating, the title compound loses the water mol­ecules and transforms into Co(NCS)₂(C₆H₇N)₂, which is already reported in the literature

Crystal structure of a bis-4-aza­tetra­cyclo[5.3.2.0^2,6.0^8,10]dodec-11-ene-3,5-dione compound

The crystal structure of the title compound features C=O⋯π inter­actions along with C—H⋯O hydrogen bonds.

Crystal structure of poly[[aqua­(μ₂-pyrazine-κ²N:N′)(μ₂-2,3,5,6-tetra­chloro­benzene-1,4-di­car­boxyl­ato-κ²O¹:O⁴)copper(II)] hemihydrate]

The Cu^II ions in this compound form a square-pyramidal coordination environment and are bridged by the Cl₄bdc²⁻ and pyz ligands to form a two-dimensional (2D) layer. The 2D layers are alternately stacked by hydrogen-bonding and C—Cl⋯π inter­actions to form a three-dimensional network.

Crystal structure and Hirshfeld surface analysis of ketorolac tromethamine

The mol­ecular and crystal structures of ketorolac tromethamine are reported. In the crystal, mol­ecules are connected by N—H⋯O and O—H⋯O hy­dro­gen bonds, forming a two-dimensional layer in the (100) plane.

Structure of (E)-4-amino-5-{[(1,5-di­methyl-3-oxo-2-phenyl-2,3-di­hydro-1H-pyrazol-4-yl)imino]­meth­yl}-1-methyl-2-phenyl-2,3-di­hydro-1H-pyrazol-3-one: aerial oxidation of 4-amino­anti­pyrine in di­methyl­formamide

The formation of the title compound is best explained by the aerial oxidation of the 5-methyl group of 4-amino­anti­pyrine to an aldehyde group, and subsequent inter­molecular Schiff base formation with a second mol­ecule of 4-amino­anti­pyrine. The reaction only takes place in the presence of di­methyl­formamide.

Synthesis, crystal structure and Hirshfeld surface analysis of 2,2-di­chloro-3,3-dieth­oxy-1-(4-fluoro­phen­yl)propan-1-ol

We have isolated and structurally chracterized 2,2-di­chloro-3,3-dieth­oxy-1-(4-fluoro­phen­yl)propan-1-ol by simple hy­dro­genation of 2,2-di­chloro-3,3-dieth­oxy-1-(4-fluoro­phen­yl)propan-1-one. Hirshfeld surface analysis was performed.

Rapid and facile one-step microwave synthesis of macrobicyclic cryptands

Liquid-assisted grinding (LAG) and microwave synthesis are proposed as alternative routes for the synthesis of cryptands, with reaction times of up to 16 times faster than traditional methods.