Synthesis and crystal structure of a 6-chloro­nicotinate salt of a one-dimensional cationic nickel(II) coordination polymer with 4,4′-bi­pyridine

The title compound is a 6-chloro­nicotinate salt of a one-dimensional cationic nickel(II) coordination polymer with 4,4′-bi­pyridine. The nickel(II) ion in the polymeric cation is octa­hedrally coordinated by four water mol­ecule O atoms and by two 4,4′-bi­pyridine N atoms. The 4,4′-bi­pyridine ligands act as bridges, connecting the symmetry-related nickel(II) ions into polymeric chains along the b-axis direction. In the extended structure, these chains, the anions and the water mol­ecules of crystallization are assembled into a three-dimensional network via strong O—H⋯O and O—H⋯N hydrogen bonds

Crystal structure, Hirshfeld surface analysis and inter­action energy and DFT studies of 2-(2,3-di­hydro-1H-perimidin-2-yl)-6-meth­oxy­phenol

The title compound consists of perimidin and meth­oxy­phenol units. In the crystal, O—H_Phnl⋯N_Prmdn and N—H_Prmdn⋯O_Phnl (Phnl = phenol and Prmdn = perimidine) hydrogen bonds link the mol­ecules into infinite chains along the b-axis direction. C—H⋯π inter­actions may further stabilize the crystal structure.

Crystal structures of (η⁴-cyclo­octa-1,5-diene)bis­(1,3-di­methyl­imidazol-2-yl­idene)iridium(I) iodide and (η⁴-cyclo­octa-1,5-diene)bis­(1,3-di­ethyl­imidazol-2-yl­idene)iridium(I) iodide

(η⁴-Cyclo­octa-1,5-diene)bis­(1,3-di­methyl­imidazol-2-yl­idene)iridium(I) iodide and (η⁴-cyclo­octa-1,5-diene)bis­(1,3-di­ethyl­imidazol-2-yl­idene)iridium(I) iodide were prepared using a modified literature method and crystallized from water in the monoclinic space group C2/m and the ortho­rhom­bic space group Pccn, respectively.

Crystal structures of {1,1,1-tris­[(salicylaldimino)­meth­yl]ethane}­gallium as both a pyridine solvate and an aceto­nitrile 0.75-solvate and {1,1,1-tris­[(salicylaldimino)­meth­yl]ethane}­indium di­chloro­methane solvate

The crystal structures of gallium and indium coordinated by the sexadentate ligand 1,1,1-tris­[(salicyl­idene­amino)­meth­yl]ethane are presented as different solvates. The syntheses, melting points, infra-red (IR) spectra, high-resolution mass spectra, and ¹H and ¹³ NMR spectra are also reported.

Dehydration synthesis and crystal structure of terbium oxychloride, TbOCl

Terbium oxychloride, TbOCl, was synthesized via the simple heat-treatment of TbCl₃·6H₂O and its structure was determined by refinement against X-ray powder diffraction data. TbOCl crystallizes with the matlockite (PbFCl) structure in the tetra­gonal space group P4/nmm and is composed of alternating (001) layers of (TbO)_n and n Cl⁻.

Ni₃Te₂O₂(PO₄)₂(OH)₄, an open-framework structure isotypic with Co₃Te₂O₂(PO₄)₂(OH)₄

The crystal structure of Ni₃Te₂O₂(PO₄)₂(OH)₄ comprises a comparatively rare penta-coordinated Te^IV atom, resulting in a [TeO₃(OH)₂] square-pyramidal coordination polyhedron.

Crystal structure, Hirshfeld surface analysis and inter­action energy, DFT and anti­bacterial activity studies of ethyl 2-[(2Z)-2-(2-chloro­benzyl­idene)-3-oxo-3,4-di­hydro-2H-1,4-benzo­thia­zin-4-yl]acetate

The di­hydro­benzo­thia­zine ring is distinctly folded across the S⋯N axis and a puckering analysis of its conformation was performed. In the crystal, two sets of weak C—H_Ph⋯O_Dbt (Ph = phenyl and Dbt = di­hydro­benzo­thia­zine) hydrogen bonds form layers parallel to the bc plane. The layers stack along the a-axis direction with inter­calation of the ester chains.

Synthesis, crystal structure and Hirshfeld and thermal analysis of bis­[benzyl 2-(heptan-4-yl­idene)hydrazine-1-carboxyl­ate-κ²N²,O]bis­(thio­cyanato)­nickel(II)

The mol­ecular and crystal structure of bis­[benzyl 2-(heptan-4-yl­idene)hydrazine-1-carboxyl­ate-κ²N²,O]bis­(thio­cyanato)­nickel(II) is reported. Hirshfeld surface and simultaneous TGA–DTA analyses are also described

Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di­hydro­quinoline-4-carboxyl­ate

The di­hydro­quinoline unit is slightly twisted and the hexyl groups extend out on either side. In the crystal, C—H⋯O hydrogen bonds form chains of mol­ecules extending along the b-axis direction, which are paired up by slipped π-stacking inter­actions. The ends of the hexyl groups from neighbouring chains are in contact but do not inter­calate.

Syntheses and crystal structures of two piperine derivatives

The title compounds, 5-(2H-1,3-benzodioxol-5-yl)-N-cyclo­hexyl­penta-2,4-dienamide, (I), and 5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one (II), are derivatives of piperine, which is known as a pungent component of pepper. Their geometrical parameters are similar to those of the three polymorphs of piperine, which indicate conjugation of electrons over the length of the mol­ecules. The extended structure of (I) features N—H⋯O amide hydrogen bonds, which generate C(4) [010] chains. The crystal of (II) features aromatic π–π stacking, as for two of three known piperine polymorphs.

Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 3-butyl-2,6-bis­(4-fluoro­phen­yl)piperidin-4-one

The title compound consists of two fluoro­phenyl groups and one butyl group equatorially oriented on a piperidine ring, which adopts a chair conformation. The dihedral angle between the mean planes of the phenyl rings is 72.1 (1)°. In the crystal, weak N—H⋯O and C—H⋯F inter­actions, which form [14] motifs, link the mol­ecules into infinite C(6) chains propgagating along [001].

Crystal structure of trans-di­chlorido­(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ⁴N)chromium(III) bis­(form­amide-κO)(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ⁴N)chromium(III) bis­[tetra­chlorido­zincate(II)]

In the title compound, [CrCl₂(C₁₀H₂₄N₄)][Cr(HCONH₂)₂(C₁₀H₂₄N₄)][ZnCl₄]₂, the two Cr^III ions each show a distorted octa­hedral coordination with four N atoms of cyclam in the equatorial plane and two Cl⁻ anions or O-bonded formamide groups in axial positions. The macrocyclic moieties adopt the most stable trans-III conformation. In the crystal, extensive N—H⋯Cl and C—H⋯Cl hydrogen bonds connect the [CrCl₂(C₁₀H₂₄N₄)]⁺ and [Cr(HCONH₂)₂(C₁₀H₂₄N₄)]³⁺ cations and tetra­chlorido­zincate anions, forming a three-dimensional network.

Crystal structure of N′-[4-(di­methyl­amino)­benzyl­idene]furan-2-carbohydrazide monohydrate

In the title carbohydrazide derivative, the carbohydrazide moiety is almost coplanar with the phenyl ring. The furan ring makes an angle with the phenyl ring of 34.47 (6)°. Hydrogen bonds link the mol­ecules into a two-dimensional network, which develops parallel to bc plane.

Synthesis and crystal structure of ABW-type SrFe_1.40V_0.60O₄

A member of the novel solid-solution series SrFe_xV_2–xO₄ (x = 1.40) has been structurally characterized. Topologically, the compound belongs to the zeolite-type ABW.

Synthesis and structure of ethyl 2-[(4-oxo-3-phenyl-3,4-di­hydro­quinazolin-2-yl)sulfan­yl]acetate

In the title compound, C₁₈H₁₆N₂O₃S, the dihedral angle between the mean planes of the quinazoline and phenyl rings is 86.83 (5)°. In the crystal, C—H⋯O inter­actions link the mol­ecules into infinite columns along the b-axis direction. Parallel columns inter­act by additional C—H⋯O hydrogen bonds.

Crystal structure of bis­(1-mesityl-1H-imidazole-κN³)di­phenyl­boron tri­fluoro­methane­sulfonate

In this manuscript, we report the the crystal structure of di­phenyl­bis­(mesityl­imidazole)­borane tri­fluoro­methane­sulfonate. Weak inter­actions, such as π–π stacking are present in the structure.

Crystal structure, Hirshfeld surface analysis and DFT studies of 6-bromo-3-(12-bromo­dodec­yl)-2-(4-nitro­phen­yl)-4H-imidazo[4,5-b]pyridine

In the title mol­ecule, the imidazolo­pyridine and phenyl rings are nearly co-planar, and the 12-bromo­dodecyl side chain is directed so as to give the complete mol­ecule a V-shape.

Functionalized 3-(5-ar­yloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(4-substituted-phen­yl)prop-2-en-1-ones: synthetic pathway, and the structures of six examples

Two series of functionalized chalcones have been synthesized from a common family of precursors, and the structures of three examples from each series have been determined. The supra­molecular assembly, based upon C—H⋯O and C—H⋯π(arene) hydrogen bonds, is different in all of the examples examined.

Cis versus trans arrangement of di­thio­carbazate ligands in bis-chelated Ni and Cu complexes

Two bis-chelated metal complexes of nickel(II) and copper(II) with N,S Schiff bases in a cis configuration are presented and compared with similar species in the CSD having trans-configured ligands.

2-[(2,4,6-Tri­methyl­benzene)­sulfon­yl]phthalazin-1(2H)-one: crystal structure, Hirshfeld surface analysis and computational study

The mol­ecule in the title crystal has the shape of the letter V with the dihedral angle between the phthalazin-1-one and mesityl residues being 83.26 (4)°. Mol­ecules assemble into a linear, supra­molecular tape by phthalazinone-C₆-C—H⋯O(sulfoxide) and π(phthalazinone-N₂C₄)–π(phthalazinone-C₆) stacking inter­actions.

Synthesis and crystal structures of tetra­meric [2-(4,4-di­methyl-2-oxazolin-2-yl)anilido]sodium and tris­[2-(4,4-di­methyl-2-oxazolin-2-yl)anilido]ytterbium(III)

The reaction of 2-(4′,4′-dimethyl-2′-oxazolin­yl)aniline (H₂-L1) with Na[N(SiMe₃)₂] afforded colourless crystals of tetra­meric Na₄(H-L1)₄ (2). Reaction of either Na₄(H-L1)₄ (2) with YbCl₃ or reaction of H₂-L1 with Yb[N(SiMe₃)₂]₃ afforded yellow crystals of the highly distorted octa­hedral complex Yb(H-L1)₃ (3).

Structure of a push–pull olefin prepared by ynamine hydro­boration with a borandiol ester

The title compound is a demonstration of hydro­boration of ynamines with borandiol ester. The bond lengths of the resulting push–pull olefin are discussed.

The crystal structures of Fe-bearing MgCO₃ sp²- and sp³-carbonates at 98 GPa from single-crystal X-ray diffraction using synchrotron radiation

We report the phase transition of Mg_0.85Fe_0.15CO₃ sp²- to Mg_2.53Fe_0.47C₃O₉ sp³-carbonate (MgCO₃–II phase) at 98 GPa and describe their crystal structures by means of single-crystal X-ray diffraction experiments in laser-heated diamond anvil cells.

Crystal structure and Hirshfeld surface analysis of 6-benzoyl-3,5-di­phenyl­cyclo­hex-2-en-1-one

The central cyclo­hexenone ring of the non-planar title compound adopts an envelope conformation. The crystal structure of the compound is stabilized by C—H⋯O and C—H⋯π inter­actions, forming a three-dimensional network.

Crystal structure and Hirshfeld surface analysis of 2-phenyl-1H-phenanthro[9,10-d]imidazol-3-ium benzoate

The title compound exists in the crystal as a dimer of ion pairs. Hydrogen bonding and weak π–π inter­actions along with N—H⋯π inter­actions are involved in consolidating this cluster. The three-dimensional crystal structure consists of stepped stacks of dimers of ion pairs associated by C—H⋯π(ring) and slipped π-stacking inter­actions.

Crystal structure and Hirshfeld surface analysis of 4-{[(anthracen-9-yl)meth­yl]amino}­benzoic acid di­methyl­formamide monosolvate

In the crystal structure of the title compound inter­molecular hydrogen-bonding inter­actions and weak C—H⋯π inter­actions between the constituents lead to the formation of a three-dimensional network. Hirshfeld surface analysis revealed that H⋯H inter­actions dominate the crystal packing.

Crystal structure and DFT computational studies of (E)-2,4-di-tert-butyl-6-{[3-(tri­fluoro­meth­yl)benz­yl]imino­meth­yl}phenol

The title Schiff base compound was synthesized and its crystal structure characterized by X-ray diffraction. The mol­ecular structure, frontier orbitals and mol­ecular electrostatic potential map were also investigated by DFT methods.

A five-coordinate cobalt bis­(di­thiol­ene)–phosphine complex [Co(pdt)₂(PTA)] (pdt = phenyl­dithiol­ene; PTA = 1,3,5-tri­aza-7-phosphaadamantane)

The synthesis and crystal structure are reported for a five-coordinate cobalt di­thiol­ene-phosphine complex [Co(pdt)₂(PTA)] (pdt = phenyl­dithiol­ene; S₂C₂Ph₂), produced by PTA ligand-induced cleavage of the cobalt bis­(di­thiol­ene) dimer [Co₂(pdt)₄].

Hydrogen-bonding patterns in 2,2-bis­(4-methyl­phen­yl)hexa­fluoro­propane pyridinium and ethyl­enedi­ammonium salt crystals

The crystal structures of two salt crystals of 2,2-bis­(4-methyl­phen­yl)hexa­fluoro­propane (Bmphfp) with amines, namely, dipyridinium 4,4′-(1,1,1,3,3,3-hexa­fluoro­propane-2,2-di­yl)dibenzoate 4,4′-(1,1,1,3,3,3-hexa­fluoro­propane-2,2-di­yl)di­benzoic acid (1) and a monohydrated ethyl­enedi­ammonium salt ethane-1,2-diaminium 4,4′-(1,1,1,3,3,3-hexa­fluoro­propane-2,2-di­yl)dibenzoate monohydrate (2) are reported.

Synthesis and crystal structure of a penta­copper(II) 12-metallacrown-4: cis-di­aqua­tetra­kis­(di­methyl­formamide-κO)manganese(II) tetra­kis­(μ₃-N,2-dioxido­benzene-1-carboximidate)penta­copper(II) di­methyl­formamide monosolvate

The title compound [Mn(OH₂)₂(C₃H₇NO)₄][Cu₅(C₇H₄NO₃)₄]·C₃H₇NO or cis-[Mn(H₂O)₂(DMF)₄]{Cu[12-MC_Cu(II)N(shi)-4]}·DMF, where MC is metallacrown, shi³⁻ is salicyl­hydroximate, and DMF is N,N-di­methyl­formamide, consists of a penta­copper(II) 12-metallacrown-4 anion that is charged-balanced with the cis-[Mn(DMF)₄(OH₂)₂]²⁺ cation. In the {Cu[12-MC_Cu(II)N(shi)-4]}²⁻ anion, all four Cu^II ions of the metallacrown ring and the one Cu^II ion of the central cavity are four-coordinate with a square-planar geometry. The Mn^II counter-cation is six-coordinate with an octa­hedral geometry.

Crystal structure of lutetium aluminate (LUAM), Lu₄Al₂O₉

Single-crystal X-ray structure analysis revealed that Lu₄Al₂O₉ is isostructural with Eu₄Al₂O₉ and contains Lu atoms in six- and sevenfold coordination, together with tetra­hedral Al atoms.

Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-chloro­phen­yl)-5-cyclo­propyl-1-(4-meth­oxy­phen­yl)-1H-1,2,3-triazole-4-carboxamide

The title compound was obtained via a two-step synthesis involving the enole-mediated click Dimroth reaction of 4-azido­anisole with methyl 3-cyclo­propyl-3-oxo­propano­ate leading to the 5-cyclo­propyl-1-(4-meth­oxy­phen­yl)-1H-1,2,3-triazole-4-carb­oxy­lic acid and subsequent acid amidation with 4-chloro­aniline by 1,1′-carbonyl­diimidazole (CDI). In the extended structure, two mol­ecules arranged in a near coplanar position relative to the triazole ring planes are inter­connected by N—H⋯N and C—H⋯N hydrogen bonds into a homodimer. The dimers are linked by C—H⋯O inter­actions into ribbons.

Synthesis and crystal structure of (2S,4aR,8aR)-6-oxo-2,4a,6,8a-tetra­hydro­pyrano[3,2-b]pyran-2-carboxamide

(2S,4aR,8aR)-6-Oxo-2,4a,6,8a-tetra­hydro­pyrano[3,2-b]pyran-2-carboxamide, a potentially effective anti­bacterial agent, was prepared by a chemoselective hydration of the corresponding nitrile using a heterogeneous catalytic method based on copper(II) supported on mol­ecular sieves, in the presence of acetaldoxime. It belongs to a new class of pyran­opyrans that possess anti­bacterial and phytotoxic activity.