Crystal structure of bis­(1,4-di­aza­bicyclo­[2.2.2]octan-1-ium) thio­sulfate dihydrate

The crystal structure of the title salt hydrate contains discrete DABCOH⁺ cations (DABCO = 1,4-di­aza­bicyclo­[2.2.2]octa­ne), thio­sulfate anions and lattice water mol­ecules. The three mol­ecular components are held together through hydrogen bonds.

Crystal structure of the 1:1 adduct of 2,3-di­phenyl-3,4,5,6-tetra­hydro-2H-1,3-thia­zin-4-one with tri­phenyl­tin chloride

In the adduct resulting from the reaction of 2,3-diphenyl-3,4,5,6-tetra­hydro-2H-1,3-thia­zin-4-one with tri­phenyl­tin chloride, the three rings of the tri­phenyl­tin group are involved in intra­molecular inter­actions of different types, and all the phenyl rings participate in inter­molecular π–π inter­actions.

Crystal structure of cis-aqua­bis­(2,2′-bi­pyridine-κ²N,N′)chlorido­chromium(III) tetra­chlorido­zincate determined from synchrotron data

The Cr^III ion in the title complex is coordinated by two 2,2′-bi­pyridine ligands, one water mol­ecule and a chloride in a cis geometry, displaying an overall distorted octa­hedral environment. The slightly distorted tetra­hedral [ZnCl₄]²⁻ anion is connected to the cation through O—H⋯Cl hydrogen bonds.

Crystal structure of 3-{5-[3-(4-fluoro­phen­yl)-1-iso­propyl-1H-indol-2-yl]-1H-pyrazol-1-yl}indolin-2-one ethanol monosolvate

The title compound crystallizes as a 1:1 ethanol solvate, with the pyrazole ring almost normal to both of the indol-2-one ring and indole rings. In the crystal, mol­ecules are linked by pairs of N—H⋯O and O—H⋯O hydrogen bonds, forming an inversion mol­ecule–solvate dimer with an (12) ring motif.

Symmetry reduction due to gallium substitution in the garnet Li_6.43(2)Ga_0.52(3)La_2.67(4)Zr₂O₁₂

Gallium-substituted lithium lanthanum zirconate (LLZO; Li_6.62La_2.65Ga_0.49Zr₂O₁₂) belongs to the family of garnets and shows a reduction of the symmetry to space group I3d compared to Iad typically observed for these structures.

Crystal structure of S-hexyl (E)-3-(2-hy­droxy­benzyl­idene)di­thio­carbazate

The title compound crystallizes with four independent mol­ecules in the asymmetric unit, which have very comparable geometries. In the crystal, mol­ecules are connected in pairs through N—H⋯S hydrogen bonds, forming dimers.

Redetermination of brackebuschite, Pb₂Mn³⁺(VO₄)₂(OH)

The crystal structure of brackebuschite, ideally Pb₂Mn³⁺(VO₄)₂(OH), was redetermined based on single-crystal X-ray diffraction data of a natural sample from the type locality Sierra de Cordoba, Argentina. Improving on previous results, anisotropic displacement parameters for all non-H atoms were refined and the H atom located, obtaining a significant lowering of the reliability factors.

Crystal structure of ethyl 3-amino-6-methyl-2-[(4-methyl­phen­yl)carbamo­yl]-4-[(E)-2-phenyl­ethen­yl]thieno[2,3-b]pyridine-5-carboxyl­ate monohydrate

In the crystal, complementary N—H⋯O hydrogen bonds form dimers which are then associated into chains parallel to the c axis through O—H⋯N hydrogen bonds involving the lattice water mol­ecule.

Crystal structure of 2-[chloro­(4-meth­oxy­phen­yl)meth­yl]-2-(4-meth­oxy­phen­yl)-5,5-di­methyl­cyclo­hexane-1,3-dione

One of the methyl groups and the 4-meth­oxy­phenyl substituent are in axial positions and the chloro­(4-meth­oxy­phen­yl)methyl substituent is in the equatorial position of the cyclo­hexane ring which adopts a chair conformation. The packing features inversion-symmetric dimeric units and strands along [100] and [010] established by weak C—H⋯O and C—H⋯Cl contacts.

Structure cristalline du composé Hg_3-xSb_x(S+Se)_2+xI_2-x (x ≃ 0.1)

The structure of the title compound is characterized by distorted face-sharing octa­hedra which are combined into infinite crankshaft-type bands running along the [100] direction.

Crystal structures of five 6-mercaptopurine derivatives

Three of five 6-mercaptopurine derivatives are isomorphous and accordingly their mol­ecular and supra­molecular structures are similar. In the remaining two derivatives, the purine and exocyclic phenyl rings are essentially planar, but that in the case of the three isomorphous compounds, these rings are twisted.

Crystal structure of 3-de­oxy-3-nitro­methyl-1,2;5,6-di-O-iso­propyl­idene-α-D-allo­furan­ose

The title compound, a nitro carbohydrate, consists of a substituted 2,2-di­methyl­tetra­hydro­furo[2,3-d][1,3]dioxolane skeleton. The furan­ose ring adopts a ^oT₄ conformation.

Crystal structure of bis­[tetra­kis­(tri­phenyl­phosphane-κP)silver(I)] (nitrilo­tri­acetato-κ⁴N,O,O′,O′′)(tri­phenyl­phosphane-κP)argentate(I) with an unknown amount of methanol as solvate

The structure of the title compound exhibits a trigonal (P-3) symmetry, with a C₃ axis through all three complex ions, resulting in an asymmetric unit that contains one third of the atoms present in the formula unit. Attempts to refine the solvent model were unsuccessful, indicating uninter­pretable disorder, which was handled using SQUEEZE.

Crystal and mol­ecular structure of meso-2,6-di­bromo­hepta­nedioic acid (meso-2,6-di­bromo­pimelic acid)

The mol­ecular structure of the title compound, confirms the meso-(2R,6S) configuration. In the crystal, mol­ecules are linked by pairs of O—H⋯O=C hydrogen bonds, forming chains parallel to the c axis. Adjacent chains are linked by C=O⋯Br halogen bonds.

Crystal structure of N-[(methyl­sulfan­yl)carbon­yl]urea

In the crystal of (MeS)C(O)NHC(O)NH₂, the mol­ecules are connected via N—H⋯O hydrogen bonds, forming ribbon-like chains.

Crystal structure of di­methyl 4,4′-di­meth­oxy­biphenyl-3,3′-di­carboxyl­ate

The title compound is an inter­mediate in the synthesis of linkers for coordination polymers. Centrosymmetric mol­ecules are packed along the a axis to form corrugated layers parallel to the ac plane.

Crystal structure of 2,6-di­amino­pyridinium chloride

The crystal structure of the organic–inorganic hybrid title salt is held together by N—H⋯Cl hydrogen bonds.

Crystal structure of 2-[(3aS,6R)-3,3,6-tri­methyl-3,3a,4,5,6,7-hexa­hydro-2H-indazol-2-yl]thia­zol-4(5H)-one

The absolute structure of the title compound was determined from the synthetic pathway and by resonant scattering. The compound is a new thia­zolidin-4-one derivative, prepared from (R)-thio­semicarbazone pulegone, and was isolated on crystallization from ethanol as the pure (3aS,6R)-diastereisomer.

Crystal structure of 1,2-bis­((benzyl­sulfan­yl){2-[1-(2-hy­droxy­phen­yl)ethyl­idene]hydrazin-1-yl­idene}meth­yl)disulfane

The title mol­ecule consists of two Schiff base moieties, namely two S-benzyl-β-N-(2-hy­droxy­phenyl­ethyl­idene)di­thio­carbazate groups, connected through an S—S single bond. The two moieties are twisted with a dihedral angle of 87.88 (4)° between the S₂C=N planes.

N-(2-Acetamido-2-de­oxy-β-D-gluco­pyranos­yl)-N-(3-azido­prop­yl)-O-methyl­hydroxyl­amine

The structure determination of an oxyamine glycoside confirmed that it was obtained in the ring-closed β-pyran­ose configuration with a ⁴C₁ conformation. The mol­ecules are bound by O—H⋯O(OH) hydrogen bonds, notably in a zigzag C(2) chain along the short b (screw) axis, supplemented with an (12) O—H⋯O(carbon­yl) link along the a axis and other C(2) links.

Crystal structure of (+)-methyl (E)-3-[(2S,4S,5R)-2-amino-5-hy­droxy­methyl-2-tri­chloro­methyl-1,3-dioxolan-4-yl]-2-methyl­prop-2-enoate

In the title compound, intra­molecular hydrogen bonding between the hy­droxy and amino groups forms an S(7) graph-set motif. In the crystal, an inter­molecular O—H⋯O hydrogen bond connects mol­ecules into a dimer. The dimers are further linked into a sheet structure.

Crystal structure of ethyl 2-[2-(4-methyl­benzo­yl)-5-p-tolyl-1H-imidazol-1-yl]acetate

The crystal structure of ethyl 2-[2-(4-methyl­benzo­yl)-5-p-tolyl-1H-imidazol-1-yl]acetate is stabilized by inter­molecular C—H⋯N and C—H⋯O inter­actions.

Crystal structures of four chiral imine-substituted thio­phene derivatives

Thio­phenes substituted in position 2 and 5 by chiral imine groups display non-crystallographic or crystallographic twofold symmetry.

Crystal structure of bis­(2-methyl-1H-imidazol-3-ium) di­hydroxidobis(oxalato-κ²O¹,O²)stannate(IV) monohydrate

The Sn^IV atom in the anion of the title compound is six-coordinated by two OH groups and four O atoms from two chelating oxalate ligands. Several N—H⋯O and O—H⋯O hydrogen bonds involving the stannate dianions, the cations and the water mol­ecules result into a three-dimensional network structure.

Crystal structure of fac-tricarbon­yl(cyclo­hexyl isocyanide-κC)(quinoline-2-carboxyl­ato-κ²N,O)rhenium(I)

The Re^I atom in the mol­ecule of the title compound has a distorted C₄NO coordination sphere defined by three carbonyl ligands, one chelating quinaldate anion and one isocyanide ligand. As a result of the trans effect of the isocyanide derivative, one Re—CO bond is elongated.

Crystal structures of four indole derivatives with a phenyl substituent at the 2-position and a carbonyl group at the 3-position: the C(6) N—H⋯O chain remains the same, but the weak reinforcing inter­actions are different

Four related indole derivatives crystallize with a consistent C(6) N—H⋯O chain motif, but in each case the reinforcing inter­actions and crystal symmetries are different.

Crystal structure of catena-poly[[[bis­(pyridine-4-carbo­thio­amide-κN¹)cadmium]-di-μ-thio­cyanato-κ²N:S;κ²S:N] methanol disolvate]

The crystal structure of the title compound consists of Cd^II cations that are linked by thio­cyanato anions into chains which are further connected into layers by inter­molecular N—H⋯O and O—H⋯S hydrogen bonding via additional methanol mol­ecules.

Crystal structure of di­aqua­tris­(1-ethyl-1H-imidazole-κN³)(sulfato-κO)nickel(II)

The Ni^II ion atom is octa­hedrally coordinated in di­aqua­tris­(1-ethyl-1H-imidazole)­sulfato­nickel(II). There are three organic ligands, two water and the sulfate anion coordinated around the Ni^II centre. Two complex mol­ecules form an inversion dimer via two pairs of O—H⋯O hydrogen bonds between the coordinating sulfate anion and a water mol­ecule in the unit cell.

Crystal structure of 5-chloro­methyl-N-methyl-4-[(4-phenyl-1,2,3-triazol-1-yl)meth­yl]isoxazolidine-3-carboxamide

The title compound crystallized with two independent mol­ecules in the asymmetric unit. Each mol­ecule has three stereogenic centres with configurations 2(S), 3(S) and 4(R), confirmed by resonant scattering.

Crystal structures of three anhydrous salts of the Lewis base 1,8-di­aza­bicyclo­[5.4.0]undec-7-ene (DBU) with the ring-substituted benzoic acid analogues 4-amino­benzoic acid, 3,5-di­nitro­benzoic acid and 3,5-di­nitro­salicylic acid

The anhydrous morpholinium salts of 1,8-di­aza­bicyclo­[5.4.0]undec-7-ene (DBU) with 4-amino­benzoic acid, 3,5-di­nitro­benzoic acid and 3,5-di­nitro­salicylic acid, provide one example of a three-dimensional hydrogen-bonded network polymer and two of weakly inter-associated hydrogen-bonded cation–anion units.

Crystal structure of 5′′-benzyl­idene-1′-methyl-4′-phenyl­tri­spiro­[ace­naphthyl­ene-1,2′-pyrrolidine-3′,1′′-cyclo­hexane-3′′,2′′′-[1,3]dioxane]-2,6′′-dione

In the title tris­piro compound, both the methyl-substituted pyrrolidine and dioxalane rings adopt a twist conformation. The cyclo­penta­none ring of the acenapthylen-1-one system adopts flattened envelope conformation, and the cyclo­hexa­none attached to the dioxalane ring adopts boat conformation. In the crystal, centrosymmetrically related mol­ecules are linked into dimers forming rings of (10) graph-set motif, which are further connected into chains parallel to the b axis by C—H⋯O contacts forming rings of (8) graph-set motif.

A 2:1 co-crystal of 2-methyl­benzoic acid and N,N′-bis­(pyridin-4-ylmeth­yl)ethanedi­amide: crystal structure and Hirshfeld surface analysis

The 2:1 acid/di­amide co-crystal sees the components connected into three-mol­ecule aggregates via hy­droxy-O—H⋯N(pyrid­yl) hydrogen bonds. The aggregates are linked into a supra­molecular layer via amide-N—H⋯O(carbon­yl) and methyl­ene-C—H⋯O(amide) inter­actions. The three-dimensional packing is consolidated by π–π inter­actions involving all the aromatic residues.

Bis(benzyl­tri­methyl­ammonium) bis­[(4SR,12SR,18RS,26RS)-4,18,26-trihy­droxy-12-oxido-13,17-dioxahepta­cyclo­[14.10.0.0^3,14.0^4,12.0^6,11.0^18,26.0^19,24]hexa­cosa-1,3(14),6,8,10,15,19,21,23-nona­ene-5,25-dione] sesquihydrate: dimeric structure formation via [O—H—O]⁻ negative charge-assisted hydrogen bonds (–CAHB) with benzyl­tri­methyl­ammonium counter-ions

The title compound forms a supra­molecular dimeric entity via [O—H—O]⁻ negative charge-assisted hydrogen bonds (–CAHB) following a reaction with benzyl­tri­methyl­ammonium fluoride salt.

Sodium dipotassium citrate, NaK₂C₆H₅O₇

The crystal structure of sodium dipotassium citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The Na and K cation coordination spheres share corners and edges to form a three-dimensional network.

Investigations of new potential photo-acid generators: crystal structures of 2-[(E)-2-phenyl­ethen­yl]phenol (ortho­rhom­bic polymorph) and (2E)-3-(2-bromo­phen­yl)-2-phenyl­prop-2-enoic acid

In the crystal of the ortho­rhom­bic polymorph of compound (I), the mol­ecules are linked into chains by O—H⋯π inter­actions. In compound (II), carb­oxy­lic acid inversion dimers are observed; the dimers are linked into chains by C—H⋯O hydrogen bonds.

New platinum(II) complexes with benzo­thia­zole ligands

Four new platinum(II) complexes, [NEt₄][PtBr₃(L)], containing benzo­thia­zole ligands have been structurally characterized by single-crystal X-ray diffraction techniques. All complexes adopt the expected square-planar coordination geometry, and the benzo­thia­zole is engaged in bonding to the metal atom through the imine N atom (Pt—N).

Crystal structure of di­chlorido­bis­(di­methyl N-cyano­dithio­imino­carbonate)zinc

The title complex consists of a Zn^II atom coordinated by two Cl atoms and two dimethyl N-cyano­dithio­imino­carbonate ligands bonded through the terminal N atom in a distorted tetra­hedral manner. The complex mol­ecules inter­act through C—H⋯Cl and Cl⋯S inter­actions to give a layered structure in the crystal.

Crystal structure of the salt bis­(tri­ethano­lamine-κ³N,O,O′)cobalt(II) bis­[2-(2-oxo-2,3-di­hydro-1,3-benzo­thia­zol-3-yl)acetate]

The reaction of 2-(2-oxo-2,3-di­hydro-1,3-benzo­thia­zol-3-yl)acetic acid (NBTA) and tri­ethano­lamine (TEA) with Co(NO₃)₂ results in the formation of the title complex. In the complex cation, the Co^II ion is octa­hedrally coordinated by two N,O,O′-tridentate TEA mol­ecules with a facial distribution and the N atoms in a trans arrangement.

Crystal structure of trans-di­chlorido­(1,4,8,11-tetra­aza­undecane-κ⁴N)chromium(III) perchlorate determined from synchrotron data

In the title compound, [CrCl₂(C₇H₂₀N₄)]ClO₄, the Cr^III ion is coordinated by four N atoms from the 1,4,8,11-tetra­aza­undecane ligand and two chloride ions in a trans geometry, displaying a distorted octa­hedral arrangement. The crystal packing is stabilized by N—HCl and N—H⋯O hydrogen bonds.