Crystal structures of N-(3-fluoro­benzo­yl)benzene­sulfonamide and N-(3-fluoro­benzo­yl)-4-methyl­benzene­sulfonamide

In the title compounds, N—H⋯O hydrogen bonds lead to dimers; the dimers are linked by weak inter­actions into a three-dimensional network in one case and chains in the other.

Crystal structure of bis­(N-tert-butyl­benzamidinium) hexa­chlorido­zirconate(IV) di­chloro­methane disolvate

In the crystal of the title complex salt, the amidinium cations and the centrosymmetric Zr^IV complex anions are linked by N—H⋯Cl hydrogen bonds, forming a two-dimensional network extending along the b-axis direction.

Crystal structure of 4-carbamoylpyridinium chloride

The hydro­chloride salt of isonicotinamide has been synthesized from a dilute solution of hydro­chloric acid in aceto­nitrile and displays monoclinic symmetry (space group C2/c) at 150 K, similar to the related hydro­chloride salt of nicotinamide. An array of hydrogen-bonding inter­actions, including a peculiar bifurcated pyridinium–chloride inter­action, results in linear chains.

Crystal structure of poly[(4-amino­pyridine-κN)(N,N-di­methyl­formamide-κO)(μ₃-pyridine-3,5-di­carboxyl­ato-κ³N:O³:O⁵)copper(II)]

An amino-functionalized chiral metal–organic framework with (10,3)-a topology has been constructed via the assembly of the achiral triconnected building block pyridine-3,5-di­carboxyl­ate and a triconnected Cu^II centre.

Crystal structure of bis­[(acetato-κO)(imidazolidine-2-thione-κS)bis­(tri­phenyl­phosphane-κP)silver(I)] di-μ-imidazol­idine-2-thione-κ⁴S:S-bis­[(imidazol­idine-2-thione-κS)bis­(tri­phenyl­phosphane-κP)silver(I)] di­acetate aceto­nitrile disolvate tetra­hydrate

The title compound consists of a mononuclear Ag^I complex, a discrete binuclear Ag^I complex, acetate anions, aceto­nitrile solvent mol­ecules and water mol­ecules. The mol­ecular components are linked through O—H⋯O, N—H⋯O and O—H⋯S hydrogen bonds, forming a chain structure along [100].

Crystal structure of octa­kis­(N,N-di­methyl­formamide-κO)europium(III) tetra­cosa-μ₂-oxido-dodeca­oxido-μ₁₂-phosphato-dodeca­molybdate(VI)

The asymmetric unit of the title compound consists of one [Eu(C₃H₇NO)₈]³⁺ complex cation and one α-Keggin-type [PMo₁₂O₄₀] polyanion. Cations and anions are linked through C—H⋯O hydrogen bonds.

Crystal structure of (E)-9-(4-nitro­benzyl­idene)-8,9-di­hydro­pyrido[2,3-d]pyrrolo­[1,2-a]pyrimidin-5(7H)-one

The title pyrido­pyrrolo­pyrimidine derivative is almost planar, with the benzene ring of the 4-nitro­benzyl­idene substituent inclined to the mean plane of the 8,9-di­hydro­pyrido[2,3-d]pyrrolo­[1,2-a]pyrimidin-5(7H)-one moiety by 6.8 (1)°.

Crystal structure of trans-diammine(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ⁴N)chromium(III) tetra­chlorido­zincate chloride monohydrate from synchrotron data

Four independent Cr^III ions are present in the title structure, each situated on an inversion centre and with a distorted octa­hedral coordination sphere by six N atoms (four from a cyclam ligand in the equatorial plane and two in axial positions). The crystal packing is stabilized by extensive hydrogen-bonding inter­actions between the mol­ecular and ionic moieties.

Crystal structure of a bioactive sesquiterpene isolated from Artemisia reticulata

The sesquiterpene mol­ecule has been isolated from Indian herb A. reticulata by column chromatography over silica gel with a mixture of binary solvent ethyl acetate and hexane by gradient elution. It was recrystallized at room temperature by slow evaporation to afford suitable crystal for X-ray diffraction study. Anti­proliferative bioassay of this mol­ecule has been conducted against human ovarian cancer cell line A 2780.

Crystal structure of a photobiologically active furan­ocoumarin from Artemisia reticulata

The title furan­ocoumarin, isolated from the Indian herb A. reticulata, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. The two mol­ecules differ essentially in the orientation of the propenyl group at the 2-position with respect to the mean plane of the furan­ocoumarin moiety. In the crystal, the two mol­ecules are linked via O—H⋯O hydrogen bonds forming zigzag –A–B–A–B– chains propagating along [001].

Crystal structure of (E,E)-2′,4′-di­hydroxy­aceto­phenone azine di­methyl­formamide disolvate

The approximately planar (E,E)-2′,4′-di­hydroxy­aceto­phenone azine mol­ecule is located on an inversion centre and linked with di­methyl­formamide solvent mol­ecules via O—H⋯O hydrogen bonds.

Bis{bis­(azido-κN)bis­[bis­(pyridin-2-yl-κN)amine]cobalt(III)} sulfate dihydrate

The crystal structure of bis­{bis­(azido-κN)bis­[bis­(pyridin-2-yl-κN)amine]­cobalt(III)} sulfate dihydrate is comprised of discrete [Co(dpa)₂(N₃)₂]⁺ cations, SO₄²⁻ anions and solvent water mol­ecules in a 2:1:2 ratio; extensive hydrogen-bonding inter­actions link the species into a three-dimensional supra­molecular framework.

Comparison of the crystal structures of methyl 4-bromo-2-(meth­oxy­meth­oxy)benzoate and 4-bromo-3-(meth­oxy­meth­oxy)benzoic acid

The crystal structures of two bromo–hy­droxy–benzoic acid derivatives, namely, methyl 4-bromo-2-(meth­oxy­meth­oxy)benzoate, (I), and 4-bromo-3-(meth­oxy­meth­oxy)benzoic acid, (II), are compared. Compound (II) crystallizes with two independent mol­ecules in the asymmetric unit. In the crystal structures of both compounds, two-dimensional architectures are formed principally by C—H⋯O hydrogen bonds, and by Br⋯O inter­actions in (I) and by π–π inter­actions in (II).

Crystal structures of the two salts 2-methyl-1H-imidazol-3-ium nitrate–2-methyl-1H-imidazole (1/1) and 2-methyl-1H-imidazol-3-ium nitrate

The title salts, C₄H₇N₂⁺·NO₃⁻·C₄H₆N₂, (I), and C₄H₇N₂⁺·NO₃⁻, (II), are composed of hydrogen-bonded chains along [001] and [100] for (I) and (II), respectively.

Crystal structure of bis­{μ₂-3-(pyridin-2-yl)-5-[(1,2,4-triazol-1-yl)meth­yl]-1,2,4-triazolato}bis­[aqua­nitrato­copper(II)] dihydrate

The title complex is a centrosymmetric dimer with a copper–copper distance of 4.0408 (3) Å. The Cu ions in the dimer are bridged by two triazole rings and oxygen donor ligands from water mol­ecules and nitrate anions in a distorted octa­hedral coordination geometry.

Crystal structure of tetra­kis­[μ₂-2-(di­methyl­amino)­ethano­lato-κ³N,O:O]di-μ₃-hydroxido-di­thio­cyanato-κ²N-dichromium(III)dilead(II) di­thio­cyanate aceto­nitrile monosolvate

The crystal structure of the novel Pb/Cr heterometallic complex with 2-(di­methyl­amino)­ethanol prepared by direct synthesis is reported.

A [Cu₃(μ₃-O)]–pyrazolate metallacycle with terminal nitrate ligands exhibiting point group symmetry 3

The cuprate anion in the title compound is located about a threefold rotation axis and hence forms an almost planar Cu₃(μ₃-O)-core, where the μ₃-O atom is located 0.12 Å above the Cu₃ plane.

Crystal structure of Na₄Co_7−xAl_0.67x(As_1−yP_yO₄)₆ (x = 1.60; y = 0.116)

Tetra­sodium hepta­(cobalt/aluminium) hexa­(arsenate/phosphate) is a new member of the isostructural family of compounds with the general formula A₄M₇(XO₄)₆ (A: Na, K; M: Ni, Co; X: P, As). The proposed structural model is based both on a careful investigation of the crystal data, as well as validation tools by means of bond-valence-sum (BVS) and charge-distribution (CHARDI) calculations.

Crystal structure of di­aqua­bis­(N,N-di­ethyl­nicotinamide-κN¹)bis­(2,4,6-tri­methyl­benzoato-κO¹)cobalt(II)

The Co^II atom in the crystal structure of di­aqua­bis­(N,N-di­ethyl­nicotinamide)­bis­(2,4,6-tri­methyl­benzoato)cobalt(II) is located on an inversion centre and exhibits a slightly distorted octa­hedral N₂O₄ coordination set. Hydrogen bonds of the type O—H⋯O and C—H⋯O lead to the formation of a three-dimensional network.

Crystal structure of trans-bis­(di­ethano­lamine-κ³O,N,O′)manganese(II) bis­(3-amino­benzoate)

The title salt, [Mn(C₄H₁₁NO₂)₂](C₇H₆NO₂)₂, contains a centrosymmetric cation with the Mn²⁺ ion coordinated octa­hedrally by two tridentate di­ethano­lamine (DEA) ligands. The cations are connected to the anions through O—H⋯O and N—H⋯O hydrogen bonds into a three-dimensional network structure.

Crystal structure of spinel-type Li_0.64Fe_2.15Ge_0.21O₄

The synthetic spinel Li_0.64Fe_2.15Ge_0.21O₄ shows a partially inverse cationic arrangement with Ge⁴⁺ on the tetra­hedral sites and Li⁺ on the octa­hdral sites. Iron is in the trivalent state and is distributed over both type of sites.

Redetermination of cytosinium hydrogen maleate–cytosine (1/1) from the original data

The title structure has been redetermined from the data published by Benali-Cherif, Falek & Direm [Acta Cryst. (2009), E65, o3058–o3059]. The improvement of the present redetermination consists in the discovery of the disorder of one of the H atoms with occupancies equal to 0.55 (2) and 0.45 (2), respectively. These H atoms are involved in an N⋯N hydrogen bond and are shifted towards its centre.

A redetermination from the original data of the crystal structure of 2-amino-4,6-di­meth­oxy­pyrimidin-1-ium 4-amino­benzoate

The title structure, 2-amino-4,6-di­meth­oxy­pyrimidine-(μ₂-hydrogen)-4-amino­benzoate, has been redetermined from the data published by Thanigaimani, Mu­thiah & Lynch [Acta Cryst. (2006), E62, o2976–o2978]. The improvement of the present redetermination consists in a released geometry of the primary amine groups, which were originally been assumed as planar, as well as in a redetermination of the position of the hy­droxy H atom. This H atom, whose parameters were originally constrained, turns out to be situated about the centre of the O⋯N hydrogen bond in two disordered positions, each with 0.5 occupancy.

2-[(1E)-({[(Benzyl­sulfan­yl)methane­thio­yl]amino}­imino)­meth­yl]-6-meth­oxy­phenol: crystal structure and Hirshfeld surface analysis

Two almost planar residues in the title thione are orientated perpendicularly [dihedral angle = 82.72 (5)°]; the conformation about the imine bond is E. In the crystal, centrosymmetric aggregates are formed via {⋯HNCS}₂ synthons which are linked into supra­molecular layers by C—H⋯O inter­actions.

Crystal structure of 3-(4-hy­droxy­phen­yl)-2-[(E)-2-phenyl­ethen­yl]quinazolin-4(3H)-one

The title compound consists of a substituted 2-[(E)-2-aryl­ethen­yl]-3-aryl­quinazolin-4(3H)-one skeleton. The substituents at the ethyl­ene fragment are located in trans positions. In the crystal, mol­ecules are connected via O—H⋯O hydrogen bonds forming a 2₁ helix propagating along the a-axis direction.

Crystal structure of the salt bis­(tri­ethano­lamine-κ⁴N,O,O′,O′′)cadmium bis­[2-(2-oxo-2,3-di­hydro-1,3-benzo­thia­zol-3-yl)acetate]

The complex cation of the title salt, [Cd(C₆H₁₅NO₃)₂](C₉H₆NO₃S)₂, has a Cd^II atom coordinated in a bicapped trigonal–prismatic fashion by two tetra­dentate tri­ethano­lamine (TEA) ligands. The supra­molecular inter­actions between cations and anions lead to a two-dimensional network structure parallel to (001).

Crystal structure of bis­(2-amino­anilinium) hydrogen phosphate

In the title compound, the hydrogen phosphate anions are linked by O—H⋯O hydrogen bonds into chains parallel to [100]. The inorganic anionic chains and the organic cations are linked by N—H⋯O and N—H⋯N hydrogen bonds, forming a two-dimensional supra­molecular network extending parallel to (001).

Synthesis and crystal structure of trans-di­chlorido[3-methyl-1-(4-vinyl­benz­yl)-1H-imidazol-3-ium-2-yl-κC²](4-phenyl­pyridine-κN)palladium(II)

In the title compound, [Pd(C₁₁H₉N)(C₁₃H₁₄N₂)Cl₂], the Pd^II ion is coordinated by two Cl anions, one carbene C atom and one pyridine N atom in a slightly distorted square-planar geometry. In the crystal, the mol­ecules are linked through weak C—H⋯Cl hydrogen bonds into a tape structure.

Trinuclear nickel coordination complexes of phenanthrene-9,10-dione dioxime

Trinuclear nickel complexes have been isolated and characterized. These complexes resulted from reaction with the constrained α–β dioxime congener of phenanthrene-9,10-dione.

Crystal structures of bis­[2-(pyridin-2-yl)phenyl-κ²N,C¹]rhodium(III) complexes containing an aceto­nitrile or monodentate thyminate(1−) ligand

Bis[2-(pyridin-2-yl)phen­yl]rhodium(III) complexes bearing aceto­nitrile or monodeprotonated thyminate (Hthym⁻) were characterized by X-ray analysis, and in the latter complexes it was revealed that Hthym⁻ coordinated to an Rh^III centre through the N¹ atom together with a hydrogen-bonded methanol or ethanol co-ligand in the cis position.

Orientational disorder in the one-dimensional coordination polymer catena-poly[[bis­(acetyl­acetonato-κ²O,O′)cobalt(II)]-μ-1,4-di­aza­bicyclo­[2.2.2]octane-κ²N¹:N⁴]

The one-dimensional coordination polymer, self-assembled from bis­(acetyl­acetonato)cobalt(II) units as metal–complex connectors and 1,4-di­aza­bicyclo­[2.2.2]octane (DABCO) as linkers, can serve for a comparative investigation of the magnetic behaviour of analogous compounds. Space filling more symmetric than atom positions leads to pronounced orientational disorder for the DABCO ligand.

Hydrogen-bonding patterns in 5-fluoro­cytosine–melamine co-crystal (4/1)

The asymmetric unit of the title compound comprises two independent 5-fluoro­cytosine mol­ecules and one half-mol­ecule of melamine. The 5-fluoro­cytosine mol­ecules are linked through two different homosynthons; one is formed via a pair of N—H⋯O hydrogen bonds and the second via a pair of N—H⋯N hydrogen bonds. The 5-fluoro­cytosine and melamine mol­ecules inter­act via N—H⋯O, N—H⋯N and N—H⋯O, N—H⋯N, C—H⋯F hydrogen bonds.

Crystal structure of 1,2-bis­[(1H-imidazol-2-yl)methyl­idene]hydrazine and its one-dimensional hydrogen-bonding network

In the title compound, two imidazolyl groups are separated by a zigzag –CH=N—N=CH– linkage. Each mol­ecule forms four N—H⋯N hydrogen bonds with two neighbouring mol­ecules to constitute a one-dimensional ladder-like structure along the a axis.

Crystal structure of (±)-[trans-cyclo­hexane-1,2-diylbis(aza­nedi­yl)]di­phospho­nium dibromide di­chloro­methane disolvate

The crystal structure of the title compound shows that the 1,2-di­amino­cyclo­hexane fragment has a chair conformation with the N atoms in an anti­periplanar conformation. The packing is stabilized via N—H⋯Br, C—H⋯Br and C—H⋯π inter­actions.

4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth­oxy]benzene-1,2-dicarbo­nitrile: crystal structure, Hirshfeld surface analysis and energy-minimization calculations

The terminal rings in the title compound have an anti disposition in contrast to a syn conformation calculated in the energy-minimized structure. Supra­molecular layers in the ab plane and sustained by methyl­ene-C—H⋯N(triazol­yl) and carbo­nitrile-N⋯π(benzene) inter­actions feature in the mol­ecular packing.

Isoquinolinium 5-(2,4-di­nitro­phen­yl)-1,3-di­methyl-2,6-dioxo-1,2,3,6-tetra­hydro­pyrimidin-4-olate: crystal structure, Hirshfeld surface analysis and pharmacological evaluation

The title compound, which comprises an isoquinolinium cation and 5-(2,4-di­nitro­phen­yl)-1,3-di­methyl­babriturate anion, exhibits anti­convulsant and hypnotic activities. 3D Hirshfeld surface analysis establishes the predominant O⋯H/H⋯O inter­molecular contacts in the crystal lattice.

Crystal structures of three N-(aryl­sulfon­yl)-4-fluoro­benzamides

The crystal structures of three N-(aryl­sulfon­yl)-4-fluoro­benzamides, namely 4-fluoro-N-(2-methyl­phenyl­sulfon­yl)­benzamide, (I), N-(2-chloro­phenyl­sulfon­yl)-4-fluoro­benzamide, (II), and N-(4-chloro­phenyl­sulfon­yl)-4-fluoro­benzamide monohydrate, (III), are described and compared with related structures. The conformation of the three mol­ecules is very similar with the aromatic rings being inclined to one another by 82.83 (11) and 85.01 (10)° in the two independent mol­ecules of (I), 89.91 (10)° in (II) and 81.82 (11)° in (III).

Crystal structures of ten enanti­opure Schiff bases bearing a naphthyl group

Enanti­opure imines synthesized starting from 2-naphthaldehyde and chiral liquid amines were characterized by X-ray diffraction.

Crystal structure of fac-aquatri­carbonyl[(S)-valin­ato-κ²N,O]­rhenium(I)

The title mol­ecule consists of an Re(CO)₃⁺ fragment, an aqua ligand and one N,O-chelating valinate anion to complete a slightly distorted coordination sphere.

trans-2,5-Di­methyl­piperazine-1,4-diium bis­(perchlorate) dihydrate: crystal structure and Hirshfeld surface analysis

The extended structure consists of infinite [010] chains linked by O_w—H⋯O (w = water) hydrogen bonds. These chains are cross-linked by the dications via N—H⋯O_w and weak C—H⋯O hydrogen bonds, thus forming a three-dimensional supra­molecular network. Three-dimensional Hirshfeld surface analysis and two-dimensional fingerprint maps reveal that the structure is dominated by H⋯O/O⋯H and H⋯H contacts.

Crystal structure of a tetranuclear Cu^II complex with an O,N,N′-donor Schiff base ligand: hexa-μ₂-acetato-bis­(2-{[(2,2,6,6-tetra­methyl­piperidin-4-yl)imino]­meth­yl}phenolato-κ³O,N,N′)tetra­copper(II)

In the title compound, the symmetry-unique terminal Cu^II ion is O,N,N′-coordinated by a 2-{[(2,2,6,6-tetra­methyl­piperidin-4-yl)imino]­meth­yl}phenolate ligand and an O atom from an acetate group in a slightly distorted tetra­hedral coordination environment. The symmetry-unique central Cu^II ion is coordinated by a different O atom of the same acetate group and by four bridging acetate ligands, which connect the asymmetric unit into a dimeric complex and form a slightly distorted square-pyramidal coordination environment.

Crystal structure of 4′-bromo-2′,5′-dimeth­oxy-2,5-dioxo-[1,1′-biphen­yl]-3,4-dicarbo­nitrile [BrHBQ(CN)₂] benzene hemisolvate

The geometry of the title hemibi­quinone is different from previous examples and may be correlated with the weak inter­actions in the crystal.