Crystal structure of [1,1′′′-bis­(pyrimidin-2-yl)-4,4′:2′,2′′:4′′,4′′′-quaterpyridine-1,1′′′-diium-κ²N^1′,N^1′′]bis­[2-(pyridin-2-yl)phenyl-κ²N,C¹]iridium(III) tris­(hexa­fluorido­phosphate) aceto­nitrile tris­olvate

In the title compound, the Ir³⁺ cation is coordinated by two C atoms and four N atoms in a slightly distorted octa­hedral geometry. The asymmetric unit consists of one complex trication, three hexa­fluorido­phosphate anions and three aceto­nitrile solvent mol­ecules.

Crystal structures of vortioxetine and its methanol monosolvate

Vortioxetine, a new drug used to treat patients with major depressive disorder, has been crystallized as the free base and its methanol monosolvate. In both structures, the vortioxetine mol­ecules have similar conformations.

A new monoclinic polymorph of 1,1′-bis­(di­phenyl­thio­phosphor­yl)ferrocene

In 1,1′-bis­(di­phenyl­thio­phosphor­yl)ferrocene, the S atoms lie to the same side of the mol­ecule. By contrast to this almost syn disposition, in a previous form, the Fe atom lies on a centre of inversion so that the S atoms are strictly anti.

Structure of a dinuclear cadmium complex with 2,2′-bi­pyridine, monodentate nitrate and 3-carb­oxy-6-methyl­pyridine-2-carboxyl­ate ligands: intra­molecular carbon­yl(lone pair)⋯π(ring) and nitrate(π)⋯π(ring) inter­actions

A dinuclear Cd 3-carb­oxy-6-methyl­pyridine-2-carboxyl­ate complex is reported, in which the anionic ligand displays an unusual μ₂-κ³ coordination mode. The crystal structure consists of hydrogen-bonded planar arrays held by X—H⋯O (X = O,C) and X—O⋯π(ring) (X = N,O) inter­actions, leaving inter­stitial columnar voids.

Crystal structure of hexa­kis­(dmpu)-di-μ₂-hydroxido-dialuminium tetraiodide dmpu tetra­solvate [dmpu is 1,3-di­methyl­tetra­hydro­pyrimidin-2(1H)-one]: a centrosymmetric dinuclear aluminium complex containing AlO₅ polyhedra

Compared to the corresponding hydrate, the space-demanding solvent ligand N,N′-di­methyl­propyl­eneurea [dmpu; systematic name: 1,3-di­methyl­tetra­hydro­pyrimidin-2(1H)-one] often lowers the coordination number of metal ions. For dmpu-solvated aluminium iodide, the resulting complex is a di-μ₂-hydroxide dimer with AlO₅ centres.

Crystal structure of the bis­(cyclo­hexyl­ammonium) succinate succinic acid salt adduct

The title salt adduct comprises two cyclo­hexyl­ammonium cations, one succinate anion and one mol­ecule of succinic acid, linked together through inter­molecular hydrogen-bonding inter­actions giving a two-dimensional layer-like self-assembly lying parallel to (010).

Crystal structure of 7,8-di­chloro-4-oxo-4H-chromene-3-carbaldehyde

In the crystal of this dichlorinated 3-formyl­chromone derivative, mol­ecules are linked through stacking inter­actions, C—H⋯O hydrogen bonds and short C⋯O contacts. Halogen bonds between the formyl O and Cl atoms and type II halogen–halogen contacts between the Cl atoms are also formed.

Crystal structure of catena-poly[calcium-di-μ₃-benzoato-κ⁶O,O′:O-μ₂-(di­methyl sulfoxide)-κ²O:O]

A novel calcium benzoate complex, [Ca(C₇H₅O₂)₂(C₂H₆OS)], has been synthesized and structurally characterized. The compound has a chain polymeric structure stabilized by C—H⋯π inter­actions.

Crystal structure of bis­[tris­(1,10-phenanthroline-κ²N,N′)cobalt(II)] tetra­nitrate N,N′-(1,4-phenyl­enedicarbon­yl)diglycine solvate octa­hydrate

The complex cation of the title compound includes one Co^II atom with a distorted octa­hedral coordination environment defined by six N atoms from three bidentate phenanthroline ligands. The non-coordinating N,N′-(1,4-phenyl­enedicarbon­yl)diglycine ligand links the cationic building blocks via C—H⋯O contacts and through lone-pair⋯π inter­actions. Further observed non-covalent inter­actions contribute to the consolidation of the supra­molecular network.

Crystal structure of 2′-[(2′,4′-di­fluoro­biphenyl-4-yl)carbon­yl]-1′-phenyl-1′,2′,5′,6′,7′,7a'-hexa­hydro­spiro­[indole-3,3′-pyrrolizin]-2(1H)-one

In the title spiro-pyrrolizidine derivative, the di­fluoro­phenyl group is oriented at an angle of 54.3 (1)° with respect to the oxindole moiety. In the crystal, mol­ecules are linked via N—H⋯O hydrogen bonds, forming dimers with an (8) motif.

Crystal structures of di­iodido­bis­[(1S,5S)-4-mesityl-1,2,8,8-tetra­methyl-2,4-di­aza­bicyclo­[3.2.1]octan-3-yl­idene-κC³]palladium(IV) and di­chlorido­[(1S,5S)-4-mesityl-1,2,8,8-tetra­methyl-2,4-di­aza­bicyclo[3.2.1]octan-3-yl­idene-κC³](tri­phenyl­phosphane-κP)palladium(IV)

The Pd^II atoms in two N-heterocyclic carbene(NHC)/halogenide complexes show distorted square-planar coordination environments. In one complex, two NHC ligands are present, and the second complex contains an auxiliary tri­phenyl­phosphane ligand.

Crystal structure of 1,3-dihy­droxy-2-(hy­droxy­meth­yl)propan-2-aminium 2-(4-iso­butyl­phen­yl)propano­ate: a simple organic salt of racemic ibuprofen

The title compound is an organic salt of ibuprofen with trometamol, in which the carb­oxy­lic acid group of ibuprofen has transferred its proton to the amine N atom of trometamol. In the crystal, the ions are linked by a series of O—H⋯O and N—H⋯O hydrogen bonds, forming sheets parallel to (100).

Crystal structures and conformational analyses of three pyranochromene derivatives

In the crystal structures of the three title pyran–chromene derivatives, (I)–(III), mol­ecules are linked by C—H⋯O hydrogen bonds which generate mol­ecular sheets parallel to the ab plane with (28) loops in (I), inversion dimers with (10) loops in (II) and chains along the b axis with (12) ring motifs in (III).

Crystal structure of poly[[di-μ₂-aqua-aqua­sodium] 4-amino-3,5,6-tri­chloro­pyridine-2-carboxyl­ate trihydrate], the sodium salt of the herbicide picloram

The trihydrated sodium salt of the herbicide picloram comprises a cationic μ₂-aqua-bridged chain structure that is linked to the picloramate anions through amine N—H⋯O and water O—H⋯O and O—H⋯N hydrogen bonds.

Crystal structure of 4-(di­methyl­amino)­pyridinium cis-di­aqua­bis­(oxalato-κ²O,O′)ferrate(III) hemihydrate

In the title compound, the Fe^III atom is bonded to four O atoms from two chelating oxalate dianions and two O atoms from two cis aqua ligands. It has a slightly distorted octa­hedral coordination geometry. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds play an important role in the structural self-assembly.

Crystal structure of bis­[μ-bis­(di­phenyl­phosphanyl)methane-κ²P:P′]digold(I) dichloride acetone monosolvate monohydrate

The Au^I atoms in the dication of the title structure, [(C₆H₅)₂PCH₂P(C₆H₅)₂Au₂]Cl₂·(CH₃)₂C=O·H₂O, show an aurophilic inter­action of 2.9743 (2) Å.

Crystal structure of (1S,3R,8R,9R,10S)-2,4,6-tris­(2,2-di­chloro-3,7,7,10-tetra­methyl­tri­cyclo­[6.4.0.0^1,3]dodec-9-yl)cyclo­triboroxane

The title compound accounts among the rare essential oil of the Atlas cedar (Cedrus Atlantica) derivatives, in which three fused-ring systems surround a hexa­gonal heterocyclic ring.

Crystal structure of 4-(4-chloro­phen­yl)-6-(morpholin-4-yl)pyridazin-3(2H)-one

In the crystal, pairs of centrosymmetrically related mol­ecules are linked into dimers via N—H⋯O hydrogen bonds, forming (8) ring motifs. The dimers are connected via C—H⋯O and C—H⋯Cl hydrogen bonds, forming a three-dimensional network·Semi-empirical mol­ecular orbital calculations were carried out using the AM1 method.

Crystal structure of (ferrocenylmeth­yl)di­methyl­ammonium hydrogen oxalate

In the title salt, [Fe(C₅H₅)(C₈H₁₃N)](HC₂O₄), the anions are linked via strong O—H⋯O hydrogen bonds into linear [100] chains. The cations connect to the anion through bifurcated N—H⋯(O,O′) hydrogen bonds.

Crystal structure of 2,3-di­methyl­maleic anhydride: continuous chains of electrostatic attraction

In the structure of 2,3-di­methyl­maleic anhydride, inter­molecular inter­actions are dominated by perpendicular and anti­parallel ^δ+C⋯^δ−O carbon­yl⋯carbonyl inter­actions that give rise to a layered structure, and weak inter-sheet C—H⋯O inter­actions between these layers. Carbon­yl–carbonyl inter­actions are persistent across 13 previously reported crystal structures containing a 2,3-disubstituted maleic anhydride moiety.

Crystal structures of 4-phenyl­piperazin-1-ium 6-chloro-5-ethyl-2,4-dioxopyrimidin-1-ide and 4-phenyl­piperazin-1-ium 6-chloro-5-iso­propyl-2,4-dioxopyrimidin-1-ide

In the crystals of the two novel piperazinium salts with a 6-chloro-5-ethyl-2,4-dioxopyrimidin-1-ide anion in (I) and a 6-chloro-5-isopropyl-2,4-dioxopyrimidin-1-ide anion in (II), the anions and cations are linked via N—H⋯O and N—H⋯N hydrogen bonds, forming sheets which are parallel to (100) in (I) and to (001) in (II). Salt (I) crystallizes with two independent 6-chloro-5-ethyl­uracil anions and two 1-phenyl­piperazine cations in the asymmetric unit.

Anomalous halogen bonds in the crystal structures of 1,2,3-tri­bromo-5-nitro­benzene and 1,3-di­bromo-2-iodo-5-nitro­benzene

Two halogenated nitro­benzene derivatives have been characterized. The substitution of a Br substituent by an I atom modifies the network of halogen bonds, and gives rise to the formation of non-classical Br^δ+⋯I^δ- bonds.

Crystal structures of (2E)-1-(3-bromo­thio­phen-2-yl)-3-(2-meth­oxy­phen­yl)prop-2-en-1-one and (2E)-1-(3-bromo­thio­phen-2-yl)-3-(3,4-di­meth­oxy­phen­yl)prop-2-en-1-one

Two closely related related nearly coplanar mol­ecules of 1-(3-bromo­thio­phen-2-yl)-3-(meth­oxy­phen­yl)prop-2-en-1-ones exhibit different patterns of weak inter- or intra­molecular inter­actions and crystallize in different space groups.

Crystal structure of (±)-1-({[4-(all­yloxy)phen­yl]sulfan­yl}meth­yl)-2-(di­phenyl­thio­phosphor­yl)ferrocene

The title compound is a ferrocene derivative substituted in 1,2 positions by a di­phenyl­thio­phosphoroyl and a {[4-(all­yloxy)phen­yl]sulfan­yl}methyl chain.

Crystal structure of tetra­kis­(acetyl­acetonato)di­chloridodi-μ₃-methano­lato-tetra-μ₂-methano­lato-tetra­iron(III)

The mol­ecular structure of [Fe₄Cl₂(acac)₄(OMe)₆] (acac = acetyl­acetonate) consists of a face-sharing double cubane cluster with two opposite corners missing. Weak C—H⋯Cl inter­molecular inter­actions result in a two-dimensional extended sheet structure normal to the b axis.

Crystal structure of aqua­bis­[4-(methyl­sulfan­yl)benzoato-κO](1,10-phenanthroline-κ²N,N′)copper(II) monohydrate

In a hydrated Cu^II complex with 1,10-phenanthroline and 4-(methyl­sulfan­yl)benzoate ligands, a three-dimensional supra­molecular network is formed through weak inter­molecular C—H⋯O and C—H⋯S inter­actions and π-stacking between the planes of phenanthroline and the aromatic rings of symmetry-related 4-(methyl­sulfan­yl)benzoate ligands.

Crystal structure of di-μ-hydroxido-κ⁴O:O-bis­[bis­(acetyl­acetonato-κ²O,O′)cobalt(III)]

[Co(acac)₂(μ-OH)]₂ (acac = acetyl­acetonate) is the first crystal structure reported of a dimeric transition metal bis-acac complex with OH⁻ as the bridging group. The centrosymmetric mol­ecular structure is a [Co₂(μ₂-OH)₂] dimer with each metal coordinated by two acac ligands in a κ²-O,O′ mode.

Crystal structure of undeca­potassium bis­[α-hemi­penta­hydrogen hexa­molybdoplatinate(IV)] dodeca­hydrate

The title heteropolyanion has two types of protonated O atoms viz. μ₃-OH, {Mo₂–O(H)–Pt} and μ₃-OH_0.5 (disordered H atom). The [H_2.5α-PtMo₆O₂₄]^5.5− polyanion forms a dimer, [(H_2.5α-PtMo₆O₂₄)₂]¹¹⁻, with 2/m symmetry, held together by two pairs μ₃-O—H⋯μ₁-O and one disordered μ₃-O⋯H⋯μ₃-O hydrogen bonds.

Crystal structure of tetra­kis­(μ-2,4,6-tri­methyl­benzoato-κ²O:O′)bis­[(nicotinamide-κN¹)copper(II)]

Four carboxyl­ate groups of 2,4,6-tri­methyl­benzoate anions bridge two Cu^II cations to form a binuclear complex. Distorted square-pyramidal coordinations are completed by the pyridine N atoms of nicotinamide mol­ecules.

Crystal structure of potassium (1S)-D-lyxit-1-yl­sulfonate monohydrate

The anion has an open-chain structure in which the S atom, the C atoms of the sugar chain and the oxygen atom of the hy­droxy­methyl group form an essentially all-trans chain. A three-dimensional bonding network exists in the crystal structure involving coordination of two crystallographically independent potassium ions by O atoms (one cation being hexa- and the other octa-coordinate, with each lying on a twofold rotation axis), and extensive inter­molecular O—H⋯O hydrogen bonding.

Crystal structure of bis­[4′-(1,4,7,10-tetra­oxa-13- aza­cyclo­penta­decan-13-yl)-2,2′:6′,2′′-terpyridine]­cobalt(III) tris­(perchlorate) methanol monosolvate monohydrate

The title compound, bis­[4′-(1,4,7,10-tetra­oxa-13-aza­cyclo­penta­decan-13-yl)-2,2′:6′,2"-terpyridine]­cobalt(III) tris­(perchlorate) methanol monosolvate monohydrate, is a novel complex in which the metal centre is hexa­coordinated.

Crystal structure of di­chlorido­bis­(1,3,4,5-tetra­methyl-1H-imidazol-2-ium-2-thiol­ate-κS)nickel(II)

Crystal structure of catena-poly[hemi[1,3-bis­(2,6-diisoprop­ylphenyl)imidazolium] [[μ₃-acetato-κ³O:O:O′-tri-μ₂-acetato-κ⁶O:O′-dicopper(II)(Cu—Cu)]-μ-chlorido] di­chloro­methane sesqui­solvate]

Structure of poly[di­aqua­[μ-1,2-bis­(pyri­din-4-yl)ethane-κ²N:N′]bis­(μ₃-cyclo­butane-1,1-di­carboxyl­ato-κ³O,O′:O′′:O′′′)dimanganese(II)]

Crystal structure of poly[[[μ₄-5-(9H-carbazol-9-yl)isophthalato][μ₃-5-(9H-carbazol-9-yl)isophthalato]bis­(di­methyl­formamide)(methanol)dizinc] di­methyl­formamide monosolvate]

Crystal structure of pencycuron

Crystal structure of 2,6-di­methyl-4-pyridone hemihydrate

Crystal structure of 1-(4-fluoro­phen­yl)-4-(4-meth­oxy­phen­yl)-1H-1,2,3-triazole

Crystal structure of 3-amino-1-(4-hy­droxy­phen­yl)-1H-benzo[f]chromene-2-carbo­nitrile

Crystal structure of (1R,2S,4R,7R,8S,9R)-3,3-di­chloro-8,9-ep­oxy-4,8,12,12-tetra­methyltri­cyclo[5.5.0.0^2,4]do­decane

Crystal structure of 5-hy­droxy­methyl-2-meth­oxy­phenol

Crystal structure of (E)-4-(acet­oxy­imino)-N-allyl-3-iso­propyl-2,6-di­phenyl­piperi­dine-1-carbo­thio­amide

Crystal structure of 1-iodo-3-{[4-(tert-butyl­sulfan­yl)phen­yl]ethyn­yl}azulene

Crystal structure of 2-amino-7-hy­droxy-4-(4-hy­droxy­phen­yl)-4H-chromene-3-carbo­nitrile

Crystal structure of the enol form of mesotrione: a benzoyl­cyclo­hexa­nedione herbicide

Crystal structure of sepaconitine, a C₁₉-diterpenoid alkaloid from the roots of Aconitum sinomontanum Nakai

Crystal structure of (R)-6-fluoro-2-[(S)-oxiran-2-yl]chroman

Crystal structure of 2,5-di­methyl-3-(2-methyl­phenyl­sulfin­yl)-1-benzo­furan

Crystal structure of (Z)-3-[5-chloro-2-(prop-2-yn­yloxy)phen­yl]-3-hy­droxy-1-[4-(tri­fluoro­meth­yl)phen­yl]­prop-2-en-1-one

Crystal structure of 3-hy­droxy­methyl-1,2,3,4-tetra­hydro­isoquinolin-1-one

Crystal structure of 2-[2-(benz­yloxy)benzyl­idene]malono­nitrile

Crystal structure of 2-(2-methyl­phen­yl)-1,3-thia­zolo[4,5-b]pyridine

Crystal structure of (E)-4-hy­droxy-3-{1-[(4-hy­droxy­phen­yl)imino]­eth­yl}-6-methyl-2H-pyran-2-one

Crystal structure of ethyl 8-chloro-4-oxo-1,4-di­hydro­quinoline-3-carboxyl­ate

Crystal structure of 2-[bis­(1H-pyrazol-1-yl)meth­yl]pyridine

Crystal structure of 2-cyano-N-(furan-2-ylmeth­yl)-3-(3-nitro­phen­yl)propanamide

Crystal structure of 2,2,4-tri­methyl-2,3,4,5-tetra­hydro-1H-benzo[b][1,4]diazepine hemihydrate

Crystal structure of 8-bromo-4-oxo-4H-chromene-3-carbaldehyde

Crystal structure of 2,3-dimeth­oxy-5,6,7,8,13,13a-hexa­hydro-6a,8-di­aza­indeno­[2,1-b]phenanthrene methanol monosolvate

Crystal structure of N-de­acetyl­lappa­coni­tine

Crystal structure of C-2-benzo­thia­zole-N-methyl­nitrone

Crystal structure of 4-oxo-4H-chromene-3-carb­oxy­lic acid

Crystal structure of 1-benzyl-2-hy­droxy-5-oxopyrrolidin-3-yl acetate

Crystal structure of 1-[(1S,2R)-2-hy­droxy-1-methyl-2-phenyl­eth­yl]pyrrolidinium 2-amino-5-chloro­benzoate

Crystal structure of nuarimol

Crystal structure of pyriproxyfen

Crystal structure of metobromuron

Crystal structure of 3-amino-2-propyl­quinazolin-4(3H)-one

Crystal structure of 6-chloro-5-(2-chloro­eth­yl)-3-(propan-2-yl­idene)indolin-2-one

Crystal structure of di­ethyl 2-[(2-sulfan­ylquinolin-3-yl)methyl­idene]malonate

Crystal structure and absolute configuration of preaustinoid A1

Crystal structure of rac-(3aR*,9aS*)-4,4,4-tri­chloro-1,2,3,3a,4,9a-hexa­hydro-4λ⁵,9λ⁴-cyclo­penta­[4,5][1,3]tellurazolo[3,2-a]pyridine

Crystal structure of methyl 3-(3-fluoro­phen­yl)-1-methyl-1,3a,4,9b-tetra­hydro-3H-thio­chromeno[4,3-c]isoxazole-3a-carboxyl­ate

Crystal structure of 5-bromo-2,4,6-tri­methyl-3-[(2-methyl­phen­yl)sulfin­yl]-1-benzo­furan

Crystal structure of 13-(2-meth­oxy­phenyl)-3,4-di­hydro-2H-indazolo[1,2-b]phthalazine-1,6,11(13H)-trione

Crystal structure of (7-methyl-2-oxo-2H-chromen-4-yl)methyl piperidine-1-carbo­dithio­ate

Crystal structure of 4,6-di­amino-2,2-di­methyl-3-[3-(2,4,5-tri­chloro­phen­oxy)prop­oxy]-2,3-di­hydro-1,3,5-triazin-1-ium chloride methanol monosolvate

Crystal structure of (E)-1-(1-hy­droxy­naphthalen-2-yl)-3-(2,3,4-tri­meth­oxy­phen­yl)prop-2-en-1-one

Crystal structure of 1-(2,4-dihy­droxy-6-methyl­phen­yl)ethanone

Crystal structure of cafenstrole

Crystal structure of 3-bromo­acetyl-6-chloro-2H-1-benzo­pyran-2-one

Crystal structure of 7,8-benzocoumarin-4-acetic acid

Crystal structure of ethyl 2-amino-4-(4-chloro­phen­yl)-4H-1-benzothieno[3,2-b]pyran-3-carboxyl­ate

Crystal structure of 5-chloro-2-(2-fluoro­phen­yl)-3-methyl­sulfinyl-1-benzo­furan

Crystal structure of 4,4′-dimeth­oxy-2,2′-bi­pyridine

Crystal structure of natural phaeosphaeride A

Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexa­hydro-6H,11aH-thio­chromeno[3,4-b]pyrrolizine-6a-carbox­ylate

Crystal structure of trans-1-{2-[4-(di­methyl­amino)­phen­yl]eth­yl}-4-[2-(pyren-1-yl)eth­yl]cyclo­hexa­ne

Crystal structure of cyclo­sulfamuron

Crystal structure of 2-cyano-N-(furan-2-ylmeth­yl)acetamide. Corrigendum

Corrigendum to Acta Cryst. (2015), E71, o455–o456.