A purple odyssey: synthesis and structure of 3-amino-4-hy­droxy-6-oxo­cyclo­hexa-2,4-dien-1-iminium chloride monohydrate

The unequal C—C bond lengths in the six-membered ring of the C₆H₇N₂O₂⁺ cation of the title compound can be understood in terms of two separate delocalized systems.

Crystal structure of 3-[(E)-(2-hy­droxy-3-meth­oxy­benzyl­idene)amino]-1-methyl-1-phenyl­thio­urea

The asymmetric unit comprises two independent mol­ecules. In the crystal, the two independent mol­ecules are linked by bifurcated N—H⋯O hydrogen bonds, forming a supra­molecular chain with a (14)[(5)] motif.

Crystal structure of levomepromazine maleate

In the crystal, enanti­omerically pure (S)-3-(2-meth­oxy­pheno­thia­zin-10-yl)-N,N,2-tri­methyl­propanaminium hydrogen maleate, also known as levomepromazine maleate, forms a three-dimensional supra­molecular network through N—H⋯O, C—H⋯O and C—H⋯π inter­actions. The asymmetric unit comprises two slightly conformationally different levomepromazine cations and two hydrogen maleate anions.

Crystal structure of 1,4-bis­(3-ammonio­prop­yl)piperazine-1,4-diium bis­[dichromate(VI)]

The organic-inorganic title salt contains a cation with a chair conformation of the piperazine ring and an eclipsed dichromate anion. The entities are linked by N—H⋯O and C—H⋯O hydrogen bonds into a three-dimensional network structure.

Crystal structure of creatininium 5-(2,4-di­nitro­phen­yl)-1,3-di­methyl­barbiturate monohydrate: a potential anti­convulsant agent

The title mol­ecular salt exhibits anti­convulsant and hypnotic activities. In the crystal, the 5-(2,4-di­nitro­phen­yl)-N,N-di­methyl­barbiturate anion is linked to the creatininium cation by N—H⋯O hydrogen bonds, forming sheets parallel to the ab plane.

Crystal structure of a nucleoside model for the inter­strand cross-link formed by the reaction of 2′-de­oxy­guanosine and an abasic site in duplex DNA

Crystallographic analysis of a nucleoside analog of the 2′-de­oxy­guanosine/abasic site cross-link is presented. This structure corroborates an earlier two-dimensional NMR analysis, concluding that the 2-de­oxy­ribose unit attached at the exocyclic N²-amino group of the guanine residue exists in the cyclic amino­glycoside form.

Crystal structure of sodium (1S)-D-lyxit-1-yl­sulfonate

The anion has an open-chain structure in which one of the oxygen atoms of the sulfate residue, the S atom, the C atoms of the sugar chain and the O atom of the hy­droxy­methyl group form an essentially planar zigzag chain. A three-dimensional bonding network exists in the crystal structure involving hexa­coordination of sodium ions by O atoms, three of which are provided by a single D-lyxose–sulfonate unit and the other three by two sulfonate groups and one hy­droxy­methyl group, each from separate units of the adduct. Extensive inter­molecular O—H⋯O hydrogen bonding supplements this bonding network.

Synthesis and crystal structure of Na₄Ni₇(AsO₄)₆

The structure of Na₄Ni₇(AsO₄)₆ is made of layers of Ni octa­hedra and As tetra­hedra assembled in sheets parallel to the bc plane. These layers are inter­connected by corner-sharing between Ni octa­hedra and As tetra­hedra. This linkage creates tunnels running along the c axis in which the Na atoms are located.

Crystal structure of L-leucyl-L-isoleucine 2,2,2-tri­fluoro­ethanol monosolvate

Unlike several other dipeptides with two hydro­phobic residues, L-Leu-L-Ile has not previously been obtained as an alcohol solvate, forming instead two different hydrates. Formation of a co-crystal has here been achieved by using a 2,2,2-tri­fluoro­ethanol solution. As expected, the resulting structure is divided into hydro­philic and hydro­phobic layers.

Crystal structure of the co-crystal of 5-amino­isophthalic acid and 1,2-bis­(pyridin-4-yl)ethene

The supra­molecular structure of the title 1:1 co-crystal consists of (100) sheets linked by O—H⋯N and N—H⋯O hydrogen bonds.

Crystal structure of bis­(tri­ethano­lamine-κ³N,O,O′)nickel(II) bis­(3-hy­droxy­benzoate) tetra­hydrate

In the mol­ecular cation of the title compound, the Ni^II ion is located on an inversion centre and is coordinated by two tridentate tri­ethano­lamine ligands. Two 3-hy­droxy­benzoate counter-anions and four lattice water mol­ecules give rise to the formation on an intricate system of hydrogen bonds.

(E)-1-(Anthracen-9-yl)-3-(2-chloro-6-fluoro­phen­yl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis

In the title compund, the enone moiety adopts an E conformation. An intra­molecular C—H⋯F hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are arranged into centrosymmetric dimers via pairs of C—H⋯F hydrogen bonds. The crystal structure also features C—H⋯π and π–π inter­actions. Hirshfeld surface analysis was used to confirm the existence of inter­molecular inter­actions.

Crystal structures of (Z)-5-[2-(benzo[b]thio­phen-2-yl)-1-(3,5-di­meth­oxy­phen­yl)ethen­yl]-1H-tetra­zole and (Z)-5-[2-(benzo[b]thio­phen-3-yl)-1-(3,4,5-tri­meth­oxy­phen­yl)ethen­yl]-1H-tetra­zole

In both structures, mol­ecules are linked into hydrogen-bonded chains. In (Z)-5-[2-(benzo[b]thio­phen-2-yl)-1-(3,5-di­meth­oxy­phen­yl)ethen­yl]-1H-tetra­zole methanol monosolvate, these chains involve both tetra­zole and methanol, and are parallel to the b axis. In (Z)-5-[2-(benzo[b]thio­phen-3-yl)-1-(3,4,5-tri­meth­oxy­phen­yl)ethen­yl]-1H-tetra­zole, mol­ecules are linked into chains parallel to the a axis by N—H⋯N hydrogen bonds between adjacent tetra­zole rings.

Crystal structure of trans-di­aqua­bis­(nicotinamide-κN¹)bis­(4-nitro­benzoato-κO)manganese(II)

In the title centrosymmetric Mn^II complex, the Mn^II atom is coordinated by two 4-nitro­benzoate (NB) anions, two nicotinamide (NA) ligands and two water mol­ecules; the NB and NA ligands act as monodentate ligands. The resulting MnN₂O₄ coordination polyhedron is a distorted octa­hedron.

Supra­molecular inter­actions in a 1:1 co-crystal of acridine and 3-chloro­thio­phene-2-carb­oxy­lic acid

The asymmetric unit comprises one 3-chloro­thio­phene-2-carb­oxy­lic acid (3TPC) and one acridine mol­ecule linked together via an O—H⋯N hydrogen bond.

Crystal structure of 26-(4-methyl­phen­yl)-8,11,14,17-tetra­oxa-28-aza­tetra­cyclo[22.3.1.0^2,7.0^18,23]hexa­cosa-2,4,6,18(23),19,21,24(1),25,27-nona­ene

The title compound is the product of the Chichibabin domino reaction of 1,8-bis­(2-acetyl­phen­oxy)-3,6-dioxa­octane with 4-methyl­benzaldehyde and ammonium acetate in acetic acid. It is of inter­est with respect to its potential anti­cancer activity. The compound has a bowl-like conformation comprising a fused tetra­cyclic system containing a 4-aryl­pyridine fragment, two benzene rings and an aza-17-crown-5 ether moiety.

Crystal structure of 4′-bromo-2,5-dihy­droxy-2′,5′-dimeth­oxy-[1,1′-biphen­yl]-3,4-dicarbo­nitrile

In the crystal of the title substituted hemibi­quinone derivative, the ring systems inter­act through an intra­molecular O—H⋯O_meth­oxy hydrogen bond, which induces a geometry quite different from those in previously reported hemibi­quinone structures. The mol­ecules associate through an inter­molecular O—H⋯N_nitrile hydrogen bond and are inter­linked through very weak C—H⋯N hydrogen bonds.

Crystal structure of tris­(trans-1,2-cyclo­hexa­nedi­amine-κ²N,N′)chromium(III) tetra­chlorido­zincate chloride trihydrate from synchrotron data

The Cr^III ion in the title compound is coordinated by six N atoms of three chelating 1,2-cyclo­hexa­nedi­amine (chxn) ligands, displaying a distorted octa­hedral environment. The crystal packing is stabilized by extensive hydrogen-bonding inter­actions between the N—H groups of the chxn ligands, O—H groups or O atoms of the water mol­ecules, chloride ions and Cl atoms of the disordered [ZnCl₄]²⁻ anions.

Crystal structures of three 3,4,5-tri­meth­oxy­benzamide-based derivatives

These benzamide derivatives differ only in the substituent that terminates the hexyl chain and the nature of these substituents determines the differences in hydrogen bonding between the mol­ecules.

Crystal structure of (1S*,2R*)-7-benz­yloxy-2-methyl-3-tosyl-2,3,4,5-tetra­hydro-1H-3-benz­azepin-1-ol: elucidation of the relative configuration of potent allosteric GluN2B selective NMDA receptor antagonists

Tetra­hydro-3-benzazepines with a hy­droxy group in the 1-position and a methyl group in the 2-position were designed as conformationally restricted ifenprodil analogues. The enanti­omerically pure 3-benzazepine (S,R)-4 representing a constitutional isomer of ifenprodil shows high affinity towards the ifenprodil binding site (Ki = 26 nM) and high antagonistic activity at the NMDA receptor (IC50 = 9.0 nM). The crystal structure analysis of the inter­mediate sulfonamide (S,R)-2 was performed in order to assign unequivocally the relative configuration of the methyl and hy­droxy groups.

Novel GluN2B selective NMDA receptor antagonists: relative configuration of 7-meth­oxy-2-methyl-2,3,4,5-tetra­hydro-1H-3-benzazepin-1-ols

Introduction of the flexible amino­alcohol substructure of ifenprodil into a more rigid ring system resulted in 2-methyl-2,3,4,5-tetra­hydro-1H-3-benzazepin-1-ols, (3) and (4), showing GluN2B affinity in the low nanomolar range. The chiral pool synthesis starting with (R)-alanine led to two diastereomers. The relative configuration of the benzazepines (3) and (4), that crystallized as racemates, was determined to be (S*,R*)-3 and (R*,R*)-4.

Crystal structure of Brinzolamide: a carbonic anhydrase inhibitor

In the crystal structure of Brinzolamide, the various hydrogen bonds present lead to the formation of a bilayer structure. The absolute configuration of the asymmetric C atom was determined to be R by resonant scattering.

Crystal structure of 1-{4-hy­droxy-3-[(pyrrolidin-1-yl)meth­yl]phen­yl}-3-phenyl­prop-2-en-1-one

In the title compound, the pyrrolidine ring adopts an envelope conformation, which may be correlated with the intra­molecular O—H⋯N hydrogen bond.

Different N—H⋯π inter­actions in two indole derivatives

The most important inter­molecular inter­actions in the two indole derivatives described here are N—H⋯π bonds, which lead to chains in one case and inversion dimers in the other; C—H⋯π inter­actions appear to reinforce the N—H⋯π bonds in each case.

Crystal structures of 4-methyl-2-oxo-2H-chromene-7,8-diyl di­acetate and 4-methyl-2-oxo-2H-chromene-7,8-diyl bis­(pent-4-ynoate)

The structures of two substituted coumarin derivatives are reported, one with acetate and the other with pent-4-ynoate substituents.

Crystal structure of (1S,3R,8R,10S)-2,2-di­chloro-10-hy­droxy-3,7,7,10-tetra­methyl­tri­cyclo­[6.4.0.0^1,3]dodecan-9-one

The asymmetric unit of title compound contains two independent mol­ecules which are built from three fused rings: a heptane ring, a cyclo­hexyl ring bearing a ketone and an alcohol group, and a three-membered cyclo­propane ring bearing two Cl atoms. In the crystal, the mol­ecules are linked by O—H⋯O and C—H⋯O hydrogen bonds, forming chains propagating along [100].

Crystal structure of bis­(ethyl­enedi­thio)­tetra­thia­fulvalenium μ₂-acetato-bis­[tri­bromido­rhenate(III)] 1,1,2-tri­chloro­ethane hemisolvate

The crystal structure of a binuclear mono­carboxyl­ato dirhenium(III) complex with a fulvalene derivative is reported. This compound represents a radical cation salt containing a cluster unit with rhenium–rhenium quadruple bond.

Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chloro-6-fluoro­phen­yl)-1-(3-fluoro-4-meth­oxy­phen­yl)prop-2-en-1-one

In the title chalcone derivative, mol­ecules are linked into a three-dimensional network by C—H⋯O hydrogen bonds and aromatic π–π stacking inter­actions are also observed. The inter­molecular inter­actions in the crystal structure were qu­anti­fied and analysed using Hirshfeld surface analysis.

Synthesis, FT–IR characterization and crystal structure of aqua­(5,10,15,20-tetra­phenyl­porphyrinato-κ⁴N)manganese(III) tri­fluoro­methane­sulfonate

This porphyrinate macrocycle of the title compound exhibits a strong saddle and moderate ruffling deformations. In the crystal, the individual manganese porphyrin complex cations and the tri­fluoro­methane­sulfonate anions are arranged in alternating planes stacked along [001].

Crystal structure and spectroscopic analysis of a new oxalate-bridged Mn^II compound: catena-poly[guanidinium [[aqua­chlorido­manganese(II)]-μ₂-oxalato-κ⁴O¹,O²:O^1′,O^2′] monohydrate]

A novel oxalate-bridged manganese +II compound, catena-poly[guanidinium [[aqua­chlorido­manganese(II)]-μ₂-oxalato-κ⁴O¹,O²:O^1′,O^2′] monohydrate], has been synthesized as single crystals at room temperature and characterized by X-ray diffraction, infrared and UV–Visible spectroscopic analyses, confirming the formation of a layered-type three-dimensional structure.

Two ortho­rhom­bic polymorphs of hydro­morphone

Conditions to obtain two polymorphic forms by crystallization from solution were determined for the analgestic drug hydro­morphone. In both polymorphs, the hydro­morphone mol­ecules adopt very similar conformations with some small differences observed only in the N-methyl amine part of the mol­ecule. The crystal structures of both polymorphs feature chains of mol­ecules connected by hydrogen bonds

Crystal structure of canagliflozin hemihydrate

In canagliflozin hemihydrate, the hydro­pyran ring exhibits a chair conformation in both canagliflozin mol­ecules. In the crystal, the canagliflozin mol­ecules and lattice water mol­ecules are connected via O—H⋯O hydrogen bonds into a three-dimensional supra­molecular architecture.

Synthèse, étude et validation structurale d'un triple bis-molybdate en couches, Ag_0.60Na_0.40Fe(MoO₄)₂ lié à yavapaiite

The structure of the title compound consists of a three-dimensional structure made of corner-sharing FeO₆ octa­hedra and MoO₄ tetra­hedra with Ag/Na cations occupying the same site in the polyhedral inter­stitial spaces.

Crystal structures of tetra­methyl­ammonium (2,2′-bi­pyridine)­tetra­cyanidoferrate(III) trihydrate and poly[[(2,2′-bi­pyridine-κ²N,N′)di-μ₂-cyanido-dicyanido(μ-ethyl­enedi­amine)(ethyl­enedi­amine-κ²N,N′)­cadmium(II)iron(II)] monohydrate]

The cyanide complex [N(CH₃)₄][Fe(2,2′-bipy)(CN)₄]·3H₂O (2,2′-bipy is 2,2′-bi­pyridine) was synthesized as a building block for the construction of a new two-dimensional cyanide-bridged Fe–Cd bimetallic coordination polymer, [Fe(2,2′-bipy)(CN₄)Cd(en)₂]·H₂O, in which ethyl­enedi­amine (en) adopts both bridging and chelating coordination modes.

Crystal structure of 3-benzamido-1-(4-nitro­benz­yl)quinolinium tri­fluoro­methane­sulfonate

In the title salt, each cation shows a moderate distortion between the planes of the amide groups and the quinolinium rings. The tri­fluoro­methane­sulfonate anions are linked to organic cations via N—H⋯O hydrogen-bonding inter­actions involving the NH amide groups. In the crystal, weak C—H⋯O hydrogen bonds and π-stacking inter­actions between the quinolinium and phenyl rings link the organic cations into chains.

Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-amino­phenyl­arsonate tetra­hydrate

The tetra­hydrated brucinium salt of p-arsanilic acid forms a three-dimensional hydrogen-bonded network featuring the previously described undulating layered brucinium host substructure accommodating the anions and water guest mol­ecules and stabilized by cation–anion N—H⋯O and O—H⋯O hydrogen-bonding inter­actions.

Crystal structure of (+)-N-[(1R,5S,6S,9S)-5-hy­droxy­methyl-3,3,9-tri­methyl-8-oxo-2,4,7-trioxabi­cyclo­[4.3.0]nonan-9-yl]acetamide

In the title compound, the 1,3-dioxane ring is in a chair-like conformation, while the fused oxolane ring adopts an envelope form. In the crystal, classical O—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules into a sheet structure.

Crystal structure of bis­(aceto­phenone 4-benzoyl­thio­semicarbazonato-κ²N¹,S)nickel(II)

In [Ni(C₁₆H₁₄N₃OS)₂], the nickel ion is tetra­coordinated in a square-planar geometry by two independent mol­ecules of the ligand which act as mononegative bidentate N,S-donors and form two five-membered chelate rings. Close approach of hydrogen atoms to Ni²⁺ suggests anagostic inter­actions (Ni⋯H—C) are present.

Crystal structure of poly[bis­(ammonium) [bis­(μ₄-benzene-1,3,5-tri­carboxyl­ato)dizincate] 1-methyl­pyrrolidin-2-one disolvate]

The title three-dimensional metal–organic framework (MOF) material features an anionic framework constructed from Zn²⁺ cations and benzene-1,3,5-tri­carboxyl­ate (BTC) organic anions. Charge balance is achieved by outer sphere ammonium cations formed by degradation of di-n-butyl­amine in the solvothermal synthesis of the material.

Crystal structure of catena-poly[[(di­methyl sulfoxide-κO)(pyridine-2,6-di­carboxyl­ato-κ³O,N,O′)nickel(II)]-μ-pyrazine-κ²N:N′]

A one-dimensional Ni^II coordination polymer has been prepared via solvothermal synthesis using dimethyl sulfoxide as solvent. The coordination polymer forms double-chains along [010] and exhibits π–π stacking and C—H⋯π inter­actions forming the inter­ior of the double-chains, separated from a C—H⋯π hydrogen-bonding network in the space between the double-chains.