Crystal structure analysis of the biologically active drug mol­ecule riluzole and riluzolium chloride

An investigation into the crystallization, crystal structure and packing analysis of the biologically active drug mol­ecule riluzole and its derivative, the riluzolium chloride salt, has been carried out.

Crystal structure of two N′-(1-phenyl­benzyl­idene)-2-(thio­phen-3-yl)acetohydrazides

Two N′-(1-(phenyl­ethyl­idene)-2-(thio­phen-3-yl)acetohydrazides containing –OH and –OCH₃ at the para-position of the phenyl ring have been synthesized and their mol­ecular and crystal structures are reported.

Multicentered hydrogen bonding in 1-[(1-de­oxy-β-D-fructo­pyranos-1-yl)aza­nium­yl]cyclo­pentane­carboxyl­ate (`D-fructose-cyclo­leucine')

The mol­ecule is a zwitterion and features a strong multicentered intra­molecular hydrogen bonding involving the carboxyl, amino, and anomeric hydroxyl groups. It adopts the ²C₅ β-pyran­ose conformation, which also the dominant form present in its solution.

Crystal structures and Hirshfeld surface analysis of a series of 4-O-aryl­perfluoro­pyridines

In each crystal of the title compounds the packing is driven by C—H⋯F inter­tactions, along with a variety of C—F⋯π, C—H⋯π, C—Br⋯N, C—H⋯N, and C—Br⋯π contacts. Hirshfeld surface analysis was conducted to aid in the visualization of these various influences on the packing.

Two isomers of [1-benzyl-4-(pyridin-2-yl-κN)-1H-1,2,3-triazole-κN³]di­chlorido­bis­(di­methyl sulfoxide-κS)ruthenium(II)

Reaction of [RuCl₂(DMSO)₄] with 1-benzyl-4-(pyridin-2-yl)-1H-1,2,3-triazole yields two of the four possible isomers of the title compound.

Crystal structure of bis­[di­hydro­bis­(pyrazol-1-yl)borato-κ²N²,N^2′](1,10-phenanthroline-κ²N,N′)zinc(II)

In the crystal structure of the title compound, the Zn^II cation is octa­hedrally coordinated by the N atoms of a chelating phenanthroline ligand and the N atoms of two symmetry-related di­hydro­bis­(pyrazol-1-yl)borate ligands into discrete complexes.

Crystal structures of two new isocoumarin derivatives: 8-amino-6-methyl-3,4-di­phenyl-1H-isochromen-1-one and 8-amino-3,4-di­ethyl-6-methyl-1H-isochromen-1-one

The crystal structures of two new isocoumarin derivatives, 8-amino-6-methyl-3,4-diphenyl-1H-isochromen-1-one and 8-amino-3,4-diethyl-6-methyl-1H-isochromen-1-one, are described. The inter­molecular contacts in the crystals were analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.

Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)­oxy]acetic acid di­methyl sulfoxide monosolvate

The crystal structure of 2-[(2-oxo-2H-chromen-4-yl)­oxy]acetic acid di­methyl­sulfoxide monosolvate is described and the inter­molecular contacts in the crystal analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.

Crystal structure of 2-(methyl­amino)­tropone

The title compound crystallizes in the monoclinic space group P2₁/c with three independent mol­ecules in the asymmetric unit. Two types of hydrogen-bonding inter­actions, C—H⋯O and N—H⋯O, are observed, as well as bifurcation of these inter­actions. The N—H⋯O inter­actions link mol­ecules to form infinite chains. The packing of mol­ecules in the unit cell shows a pattern of overlapping aromatic rings, forming column-like formations. π–π inter­actions are observed between the overlapping aromatic rings.

N,N′-Bis(pyridin-4-ylmeth­yl)oxalamide benzene monosolvate: crystal structure, Hirshfeld surface analysis and computational study

The asymmetric unit of the title solvate comprises a half mol­ecule of each component as both species are disposed about a centre of inversion. In the crystal, two-dimensional arrays are formed by amide-N—H⋯N(pyrid­yl) hydrogen bonds, which are connected into a three-dimensional architecture by C—H⋯π(benzene and pyrid­yl) inter­actions with benzene acting as the acceptor and donor, respectively.

Crystal structure, DFT study and Hirshfeld surface analysis of 1-nonyl-2,3-di­hydro-1H-indole-2,3-dione

The di­hydro­indole portion is planar and the nonyl substituent is in an `extended' conformation. In the crystal, the nonyl chains inter­calate aided by pairwise C—H⋯O hydrogen bonds and the di­hydro­indole­dione units are associated through additional C—H⋯O hydrogen bonds to form micellar blocks. The blocks are linked through π-stacking inter­actions between the six-membered rings of the di­hydro­indole units.

Crystal structure of poly[[[μ₄-3-(1,2,4-triazol-4-yl)adamantane-1-carboxyl­ato-κ⁵N¹:N²:O¹:O¹,O^1′]silver(I)] dihydrate]

The title Ag^I compound based on 3-(1,2,4-triazol-4-yl)adamantane-1-carboxyl­ate (tr-ad-COO⁻) is a three-dimensional coordination framework with channels along the c-axis direction. Hydrogen bonding between water mol­ecules of crystallization and carboxyl­ate groups is realised in form of right- and left-handed helical motifs.

Crystal structure of catena-poly[[gold(I)-μ-cyanido-[di­aqua­bis­(2-phenyl­pyrazine)­iron(II)]-μ-cyanido] dicyanidogold(I)]

Cyanide anions bridge Fe^II and Au^I cations to form a one-dimensional polymeric compound with free di­cyano­aurate anions.

Syntheses, crystal structures and Hirshfeld surface analyses of (3aR,4S,7R,7aS)-2-(perfluoro­pyridin-4-yl)-3a,4,7,7a-tetra­hydro-4,7-methano­iso­indole-1,3-dione and (3aR,4S,7R,7aS)-2-[(perfluoro­pyridin-4-yl)­oxy]-3a,4,7,7a-tetra­hydro-4,7-methano­iso­indole-1,3-dione

In each of the title compounds, the packing is driven by C—H⋯F inter­tactions, along with a variety of C—H⋯O, C—O⋯π, and C—F⋯π contacts. Hirshfeld surface analyses were conducted to aid in the visualization of these various influences on the packing.

An unexpected rhenium(IV)–rhenium(VII) salt: [Co(NH₃)₆]₃[Re^VIIO₄][Re^IVF₆]₄·6H₂O

The title hydrated salt, tris­[hexa­amminecobalt(III)] tetroxidorhenate(VII) tetra­kis­[hexa­fluorido­rhenate(IV)] hexa­hydrate, arose unexpectedly due to possible contamination of the K₂ReF₆ starting material with KReO₄. It consists of octa­hedral [Co(NH₃)₆]³⁺ cation (Co1 site symmetry 1), tetra­hedral [Re^VIIO₄]⁻ anions (Re1 site symmetry 1) and octa­hedral [Re^IVF₆]²⁻ anions (Re site symmetries, Re2: 1; Re3 and Re4: ). A network of N—H⋯F hydrogen bonds consolidates the structure.

Bis(mefloquinium) butane­dioate ethanol monosolvate: crystal structure and Hirshfeld surface analysis

As the piperidin-1-ium group is nearly orthogonal to the quinolinyl residue in each of the two independent cations of the title salt solvate, these cations are L-shaped. Supra­molecular chains arise in the crystal as a result of charge-assisted O—H⋯O and N—H⋯O hydrogen bonding.

Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis­(pyridin-2-yl)-4-{[(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra­methyl­tetra­hydro-5H-bis­[1,3]dioxolo[4,5-b:4′,5′-d]pyran-5-yl)meth­oxy]meth­yl}pyridazine monohydrate

The title compound is built up by two dioxolo, two pyridine, one pyridazine and one pyran rings. The two dioxolo rings are in envelope conformations, while the pyran ring is in twisted-boat conformation. The pyradizine ring is oriented at dihedral angles of 9.23 (6) and 12.98 (9)° with respect to the pyridine rings, while the dihedral angle between the two pyridine rings is 13.45 (10)°. In the crystal, C—H_dioxolo⋯O_dioxolo, O—H_water⋯O_pyran, O—H_water⋯O_{meth­oxy­meth­yl} and O—H_water⋯N_pyridazine hydrogen bonds link the mol­ecules into a supra­molecular structure. A weak C—H_{meth­oxy­meth­yl}⋯π inter­action is also observed.

Crystal structure and Hirshfeld surface analysis of (E)-3-[(4-chloro­benzyl­idene)amino]-5-phenyl­thia­zolidin-2-iminium bromide

In the crystal of the title salt, the cations and anions are linked via N—H⋯Br hydrogen bonds. In the ¹H NMR spectra of this compound, the NH iminium protons are observed at δ = 10.46 p.p.m., which confirms the strong charge-assisted hydrogen bonding (CAHB) in the =HN⁺—H⋯Br⁻ synthon.

Crystal structure of (15,20-bis­(2,3,4,5,6-penta­fluoro­phen­yl)-5,10-{(pyridine-3,5-di­yl)bis­[(sulfane­diyl­methyl­ene)[1,1′-biphen­yl]-4′,2-di­yl]}porph­yrin­ato)nickel(II) di­chloro­methane x-solvate (x > 1/2) showing a rare CN5 coordination

The crystal structure of the title compound consists of discrete complexes with a five-coordinate Ni cation and intra­molecular hydrogen-bonded di­chloro­methane solvent mol­ecules that are linked into dimers via pairs of inter­molecular C—H⋯S hydrogen bonds.

Crystal structure of poly[[(μ₃-hydroxido-κ³O:O:O)(μ₃-selenato-κ³O¹:O²:O³)tris­[μ₃-2-(1,2,4-triazol-4-yl)acetato-κ³N¹:N²:O]tricopper(II)] dihydrate]

The self-assembly of Cu^II selenate and 1,2,4-triazol-4-yl-acetic acid (trgly-H) in aqueous solution under hydro­thermal conditions affords a two-dimensional coordination network ([Cu₃(μ₃-OH)(trgly)₃(SeO₄)]·2H₂O) based on triangular coordination clusters [Cu₃(μ₃-OH)] as secondary building units (SBUs). The trinuclear motif is supported by three [N—N] triazole bridges and a facially coordinating tripodal SeO₄²⁻ anion. This results in a less distorted square-pyramidal arrangement around the five-coordinate copper(II) centres in comparison to that of the analogous isomorphous Cu₃(μ₃-OH)(trgly)₃(SO₄)]·2H₂O complex.

Crystal structure and Hirshfeld surface analysis of (E)-4-{[2,2-di­chloro-1-(4-meth­oxy­phen­yl)ethen­yl]diazen­yl}benzo­nitrile

In the crystal structure, the mol­ecules are linked into layers parallel to the (020) plane by C—H⋯O contacts and face-to-face π–π stacking inter­actions between symmetry-related aromatic rings along the a-axis direction.

Crystal structure of 4,4′-bis­(4-bromo­phen­yl)-1,1′,3,3′-tetra­thia­fulvalene

The mol­ecule of the title compound has a C-shape, with C_s mol­ecular symmetry. The dihedral angle between the planes of the di­thiol and phenyl rings is 8.35 (9)°. In the crystal, mol­ecules form helical chains along [001], the shortest inter­actions being π⋯S contacts within the helices.

Crystal structures and Hirshfeld surface analyses of the two isotypic compounds (E)-1-(4-bromo­phen­yl)-2-[2,2-di­chloro-1-(4-nitro­phen­yl)ethen­yl]diazene and (E)-1-(4-chloro­phen­yl)-2-[2,2-di­chloro-1-(4-nitro­phen­yl)ethen­yl]diazene

In the crystals of the two isotypic compounds, mol­ecules are linked by weak halogen–halogen (Br⋯Cl or Cl⋯Cl) contacts and C—Cl⋯π inter­actions into sheets lying parallel to the ab plane.

Crystal structure of a low-spin poly[di-μ₃-cyanido-di-μ₂-cyanido-bis­(μ₂-2-ethyl­pyrazine)­dicopper(I)iron(II)]

In the title compound, {Fe(Etpz)₂[Cu(CN)₂]₂}_n, where Etpz is 2-ethyl­pyrazine, the low-spin Fe^II atom lies on an inversion centre and has an elongated octa­hedral [FeN₆] coordination environment, where the axial positions are occupied by two 2-ethyl­pyrazine ligands and the equatorial positions are occupied by two pairs of symmetry-related cyanido groups. Each Cu₂(CN)₂ unit is connected to six Fe^II centres via two bridging 2-ethyl­pyrazine mol­ecules and four cyanido groups, resulting in the formation of a polymeric three-dimensional bimetallic metal–organic framework, additionally stabilized by Cu⋯Cu contacts.

Crystal structures of an imidazo[1,5-a]pyridinium-based ligand and its (C₁₃H₁₂N₃)₂[CdI₄] hybrid salt

An organic–inorganic hybrid salt with two [L]₂[CdI₄] mol­ecules in the asymmetric unit related by pseudosymmetry exhibits a layered structure. In the mixed chloride/nitrate salt, the one-dimensional hydrogen-bonding polymer built of anions and water mol­ecules runs parallel to a column of stacked L⁺ cations.

The crystal structures of {LnCu₅}³⁺ (Ln = Gd, Dy and Ho) 15-metallacrown-5 complexes and a reevaluation of the isotypic Eu^III analogue

The crystal structures of three new isomorphous 3d–4f 15-metallacrown-5 complexes, [LnCu₅(GlyHA)₅(CO₃)(NO₃)(H₂O)₅]·xH₂O (Ln^III = Gd (1, x = 3.5); Dy (2, x = 3.28) and Ho (3, x = 3.45)), were determined. Structural details of the previously reported isotypic Eu^III analogue were re­inter­preted.

(E)-6,6′-(Diazene-1,2-di­yl)bis­(1,10-phenanthrolin-5-ol) tri­chloro­methane disolvate: a superconjugated ligand

The preparation and structural characterization of the diazo-diphenanthroline compound, (E)-6,6′-(diazene-1,2-di­yl)bis­(1,10-phenanthrolin-5-ol) are described. The fully conjugated bis-phenanthroline mol­ecule is expected to offer exciting new physical and chemical properties, and should form the basis of novel metal coordination complexes as a consequence of the dual N,N′-1,10-phenanthroline chelating moieties situated on the opposite ends of the mol­ecule.

Crystal structure and Hirshfeld surface analysis of 2,5-di­bromo­terephthalic acid ethyl­ene glycol monosolvate

The crystal structure of the title mol­ecular solvate features O—H⋯O hydrogen bonds, Br⋯O and π–π inter­actions. Hirshfeld surface analysis and fingerprint plots helped to identify the major contributors to the inter­molecular inter­actions.

2-Methyl-4-(4-nitro­phen­yl)but-3-yn-2-ol: crystal structure, Hirshfeld surface analysis and computational chemistry study

In the title mol­ecule, di-methyl­hydroxy and 4-nitro­benzene groups cap a central di-substituted acetyl­ene residue. The extended structure features flattened, hexa­meric clusters sustained by hy­droxy-O—H⋯O(hy­droxy) hydrogen bonds.

Crystal structure of tetra-μ-acetato-bis­[(5-amino-2-methyl­sulfanyl-1,3,4-thia­diazole-κN¹)copper(II)]

The reaction of 2-methyl­thio-5-amino-1,3,4-thia­diazole with copper(II) acetate monohydrate resulted in the formation of the title binuclear compound

Syntheses and crystal structures of a new family of hybrid perovskites: C₅H₁₄N₂·ABr₃·0.5H₂O (A = K, Rb, Cs)

The isostructural title compounds are a new family of hybrid perovskite hemihydrates.

Syntheses and structures of piperazin-1-ium ABr₂ (A = Cs or Rb): hybrid solids containing `curtain wall' layers of face- and edge-sharing ABr₆ trigonal prisms

The isostructural title compounds feature striking layers of ABr₆ (A = Cs, Rb) trigonal prisms sharing faces and edges.

Six 1-aroyl-4-(4-meth­oxy­phen­yl)piperazines: similar mol­ecular structures but different patterns of supra­molecular assembly

Six new 1-aroyl-4-(4-meth­oxy­phen­yl)piperazines have similar mol­ecular structures, but their supra­molecular assembly ranges from simple chains, via a chain of rings, to complex sheets.

A molybdenum tris­(di­thiol­ene) complex coordinates to three bound cobalt centers in three different ways

A molybdenum tris­(di­thiol­ene) complex acts as a ligand towards three Co(CO)₂ units.

Palladium(II) complexes of a bridging amine bis­(phenolate) ligand featuring κ² and κ³ coordination modes

The crystal structure of a palladium(II) coordination compound features the same ligand bound to the metal center in both a κ² and κ³ fashion.

Crystal structures of two isomeric 2-aryl-3-phenyl-1,3-thia­zepan-4-ones

The crystal of 6-(4-nitro­phen­yl)-7-phenyl-5-thia-7-aza­spiro­[2.6]nonan-8-one (1), has monoclinic (P2₁/n) symmetry while that of its isomer 6-(3-nitro­phen­yl)-7-phenyl-5-thia-7-aza­spiro­[2.6]nonan-8-one (2), has ortho­rhom­bic (Pca2₁) symmetry: compound 1 has two mol­ecules, A and B, in the asymmetric unit while 2 has one. In all three mol­ecules, the seven-membered thia­zepan ring exhibits a chair conformation. Except for the nitro groups, the three mol­ecules have similar conformations when overlayed in pairs.

(3,5-Di­methyl­adamantan-1-yl)ammonium methane­sulfonate (memanti­nium mesylate): synthesis, structure and solid-state properties

The title salt crystallizes with three independent ionic pairs in the asymmetric unit. In the crystal, (3,5-di­methyl­adamantan-1-yl)ammonium cations and methane­sulfonate anions associate via N—H⋯O hydrogen bonds into layers that extend parallel to (001) and comprise large supra­molecular hydrogen-bonded rings.

Crystal structure of (E)-N′-(3,4-di­hydroxy­benzyl­idene)-4-hy­droxy­benzohydrazide

The title compound is constructed by a 4-hy­droxy­benzyl ring, a 3,4-di­hydroxy­benzyl­idenyl ring and a hydrazide-connecting bridge. The overall conformation of the title compound are discussed and compared to the related structures. In the crystal, mol­ecules are connected by N—H⋯O, O—H⋯O and π–π inter­actions.

Crystal structures of four dimeric manganese(II) bromide coordination complexes with various derivatives of pyridine N-oxide

The synthesis and crystal structures of four dimeric complexes composed of manganese(II) dibromide, a pyridine N-oxide and solvent mol­ecules are reported. The pyridine N--oxide, 2-methyl­pyridine N-oxide, 3-methyl­pyridine N-oxide, and 4-methyl­pyridine N-oxide complexes all form similar structures with slight differences owing to the substituent group effects.