Crystal structure of penta­carbon­yl(2,2-di­fluoro­propane­thio­ato-κS)manganese(I)

The synthesis and crystal structure of an unexpected CH₃CF₂C(O)SMn(CO)₅ compound are described.

Crystal structure of trans-di­aqua­(3,10-di­methyl-1,3,5,8,10,12-hexa­aza­cyclo­tetra­deca­ne)copper(II) pamoate

The complex cation of the title compound has a six-coordinate tetra­gonal–bipyramidal structure with four N atoms of the aza­macrocyclic ligand in the equatorial plane and two O atom of the water mol­ecules in the axial positions. In the crystal, the carb­oxy­lic groups of the non-coordinated dianion of pamoic acid accept N—H⋯O and O—H⋯O hydrogen bonds, forming sheets of ions lying parallel to the (11) plane.

Crystal structure of 4-[(1R,2S,5R)-2-iso­propyl-5-methyl­cyclo­hex­yl] 2-methyl (2S,4S,5R)-1-[(2S,3R,5R)-5-meth­oxy­carbonyl-2-(2-methyl­phen­yl)pyrrolidine-3-carbon­yl]-5-(2-methyl­phen­yl)pyrrolidine-2,4-di­carboxyl­ate

The title compound represents a chiral β-proline dipeptide. Corresponding stereogenic centres of constituting pyrrolidine units have opposite absolute configurations. The central amide fragment is planar within 0.1 Å and adopts a Z configuration along the N—CO bond.

Crystal structure of hy­droxy scandium nitrate chloride

Each Sc³⁺ ion in the title salt, [Sc₂(NO₃)₂(OH)₂(H₂O)₆]Cl₂, is coordinated by a nitrate anion, two hydroxide ions and three water mol­ecules to generate a distorted penta­gonal–bipyramidal ScO₇ coordination polyhedron. The complete {[(NO₃)(μ-OH)Sc(H₂O)₃]₂}²⁺ ion is generated by crystallographic inversion symmetry. The nitrate anion binds in a bidentate fashion whereas the hydroxide ions are bridged between two Sc centers.

Crystal structure of memantine–carb­oxy­borane

The crystal structure of a modified anti-Alzheimer's drug features O—H⋯O and N—H⋯O hydrogen bonds.

Chlorido­(2,2′-{[2-(1-methyl-1H-imidazol-2-yl-κN³)imidazolidine-1,3-diyl-κN]bis­(methyl­ene)}bis­(1-methyl-1H-imidazole-κN³))copper(II) perchlorate

The mol­ecular and crystal structure of a novel copper(II) complex bearing a new tetra­dentate 1-methyl-imidazole-containing imidazolidine ligand is described.

Crystal structure of 1,3-di-tert-butyl-2-chloro-1,3,2-di­aza­phospho­rinane − a saturated six-membered phospho­rus nitro­gen heterocycle with a partially flattened chair conformation and a long P^III—Cl bond

Sublimation in vacuo slightly above room temperature gave crystals of the P-chloro-functionalized saturated six-membered N-heterocyclic title compound 1,3-di-tert-butyl-2-chloro-1,3,2-di­aza­phospho­rinane. In the crystal, no inter­actions stronger than van der Waals forces are found between the mol­ecules that neither suffer from chair conformation disorder nor from rotational disorder of the tert-butyl groups. Characteristic structural features are the partial flattening of the `cyclo­hexane-chair' conformation at the heteroatom side of the six-membered ring and the length of the weakened P—Cl bond [2.2869 (6) Å].

Crystal engineering with short-chained amphiphiles: deca­sodium octa-n-butane­sulfonate di-μ-chlorido-bis­[di­chlorido­palladate(II)] tetra­hydrate, a layered inorganic–organic hybrid material

The preparation and crystal structure of the layered inorganic–organic hybrid material are presented. The crystal structure determination of Na₁₀(C₄H₉SO₃)₈[Pd₂Cl₆]·4H₂O is the first of a metal n-butane­sulfonate and confirms a unique lamellar amphiphilic bilayered structure with the hexa­chlorido­dipalladate(II) ions unexpectedly placed within the `organic' hydro­phobic layer region but primarily bonded to the neighbouring `inorganic' hydro­philic layers via hydrogen bonding and `local' ionic inter­actions.

Crystal structure of 4,5,6,7,8,8-hexa­chloro-2-(3,4-di­meth­oxy­pheneth­yl)-3a,4,7,7a-tetra­hydro-1H-4,7-methano­iso­indole-1,3(2H)-dione [+solvent]

In the title compound, the pyrrolidine ring makes a dihedral angle of 14.83 (12)° with the 3,4-di­meth­oxy­phenyl ring, which are attached to each other by an extended N—CH₂—CH₂—C_ar bridge.

Co-crystallization of a neutral mol­ecule and its zwitterionic tautomer: structure and Hirshfeld surface analysis of 5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-phenyl-2,3-di­hydro-1H-pyrazol-3-one 5-methyl-4-(5-methyl-1H-pyrazol-2-ium-3-yl)-3-oxo-2-phenyl-2,3-di­hydro-1H-pyrazol-1-ide monohydrate

The title compound comprises a neutral mol­ecule, its zwitterionic tautomer whereby the N-bound proton of the central ring is now resident on the pendant ring, and a water mol­ecule of crystallization. Conventional hydrogen bonding leads to supra­molecular layers in the crystal.

(E)-2-(2-Hy­droxy-3-methyl­benzyl­idene)-N-methyl­hydrazine-1-carbo­thio­amide: supra­molecular assemblies in two-dimensions mediated by N—H⋯S and C—H⋯π inter­actions

The character of the methyl­hydrazine carbo­thio­amide moiety in the title compound is a thio­semicarbazone Schiff base was confirmed by its bond lengths and bond angles. In the crystal, mol­ecules of the title compound are mediated into sheets parallel to the ab plane by N—H⋯S hydrogen bonds and C—H⋯π inter­actions.

Comparison of the C—H⋯O bonding in two crystalline phases of 1,4-di­thiane 1,1,4,4-tetra­oxide

The structures of two crystalline phases of 1,4-di­thiane-1,1,4,4-tetra­oxide have been determined and found to have similar local C—H⋯O hydrogen-bonding arrangements in spite of differences in the mol­ecular packing.

Crystal structure of fac-aqua­[(E)-4-(benzo[d]thia­zol-2-yl)-N-(pyridin-2-yl­methyl­idene)aniline-κ²N,N′]tri­carbonylrhenium(I) hexa­fluorido­phosphate methanol monosolvate

A structural trans effect study and the packing arrangement of a fac-tricarbonyl Re^I `2 + 1' mixed-ligand complex are reported.

Crystal structure of N-{N-[N-(tert-but­oxy­carbon­yl)-L-α-aspart­yl]-L-α-aspart­yl}-L-α-aspartic acid 1⁴,2⁴,3⁴-tri­methyl ester 3¹-2-oxo-2-phenyl­ethyl ester {Boc-[Asp(OMe)]₃-OPac}

In the title homotripeptide of L-aspartic acid β-methyl ester [Asp(OMe)], all peptide bonds adopt an s-trans conformation with respect to the N—H and C=O groups. In the crystal, N—H⋯O hydrogen bonds result in an infinite parallel β-sheet structure.

Crystal structure of di­ethyl 2-amino-5-{4-[bis­(4-methyl­phen­yl)amino]­benzamido}­thio­phene-3,4-di­carboxyl­ate

The title compound forms a head-to-head centrosymmetric dimer, involving a pair of inter­molecular N—H⋯O hydrogen bonds. It also forms two intra­molecular bonds between its amine and amide and the ester carbonyl groups.

Crystal structure, Hirshfeld surface analysis and DFT study of (2Z)-2-(2,4-di­chloro­benzyl­idene)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)eth­yl]-3,4-di­hydro-2H-1,4-benzo­thia­zin-3-one

In the title compound, the heterocyclic portion of the di­hydro­benzo­thia­zine unit adopts a flattened-boat conformation, while the oxazolidine ring adopts an envelope conformation. The 2-carbon link to the oxazole ring is perpendicular to the best plane through the di­hydro­benzo­thia­zine unit. In the crystal, the mol­ecules form stacks extending along the normal to (104) through π-stacking inter­actions between the two carbonyl groups and inversion-related oxazole rings. Aromatic rings from neighbouring stacks inter­calate to form an overall layer structure.

Crystal structure and Hirshfeld surface analysis of (E)-2-[1-hy­droxy-2-(pyridin-2-yl)eth­yl]-4-[2-(4-meth­oxy­phen­yl)diazen-1-yl]phenol

In the title compound, the configuration about the N=N bond is E, and the central benzene ring is inclined to the pyridine ring by 31. 43 (8)° and to the 4-meth­oxy­phenyl ring by 4.73 (8)°. In the crystal, mol­ecules are linked by pairs of O—H⋯N hydrogen bonds, forming inversion dimers with an (12) ring motif.

Sonochemical synthesis and crystal structure of di­methyl­ammonium bis­[3-carb­oxy-2-(di­methyl­amino)­propano­ato-κ²N,O¹]chlorido­chromium(II) monohydrate

The title complex was synthesized sonochemically. The ligand was formed in situ by hydro­amination of fumaric acid. In the crystal, extensive hydrogen bonding, with the di­methyl­ammonium cation and the water mol­ecule linking the complex anions, results in the formation of a supra­molecular framework.

Na⁺[Me₃NB₁₂Cl₁₁]⁻·SO₂: a rare example of a sodium–SO₂ complex

In the title compound, the SO₂ mol­ecule is η¹-O-coordinated to the Na⁺ cation. The Na⁺ cation has a coordination number of eight in a distorted twofold capped trigonal prism and makes contacts to three individual boron cluster anions resulting in an overall three-dimensional network.

Crystal structures and Hirshfeld surface analysis of 2-(adamantan-1-yl)-5-(4-fluoro­phen­yl)-1,3,4-oxa­diazole and 2-(adamantan-1-yl)-5-(4-chloro­phen­yl)-1,3,4-oxa­diazole

The title adamantane-oxa­diazole hybrid compounds are built up from an adamantane unit and a halogenophenyl ring, [X = F (I), Cl (II)], in position 5 on the central 1,3,4-oxa­diazole unit.

Tris(μ₂-2-meth­oxy-6-{[(2-sulfido­eth­yl)imino]meth­yl}phenolato)trinickel(II) di­methyl­formamide monosolvate: crystal structure, spectroscopic characterization and anti­bacterial activity

The crystal structure of a trinuclear Ni^II complex with a Schiff base ligand formed in situ from cyste­amine (2-amino­ethane­thiol) and o-vanillin is reported as well results of its anti­bacterial activity screening.

Crystal structure of bis­{μ-2-meth­oxy-6-[(methyl­imino)­meth­yl]phenolato}bis­({2-meth­oxy-6-[(methyl­imino)­meth­yl]phenolato}nickel(II)) involving different coordination modes of the same Schiff base ligand

Different coordination modes of the same Schiff base ligand enable formation of the dimeric Ni^II complex. The phenolato-bridged metal centres are further apart in the Ni dimer compared to the isomorphous Cu compound.

1-Chloro-4-[2-(4-chloro­phen­yl)eth­yl]benzene and its bromo analogue: crystal structure, Hirshfeld surface analysis and computational chemistry

Two independent mol­ecules comprise the asymmetric unit of the chloro compound, each disposed about a centre of inversion. Each mol­ecule approximates mirror symmetry. By contrast, the bromo compound is significantly twisted [dihedral angle between the benzene rings = 59.29 (11)° cf. 0° for the chloro-containing mol­ecules].

(E)-1-(Benzo[d][1,3]dioxol-5-yl)-3-([2,2′-bi­thio­phen]-5-yl)prop-2-en-1-one: crystal structure, UV–Vis analysis and theoretical studies of a new π-conjugated chalcone

The essentially planar chalcone unit adopts an s-cis configuration with respect to the carbonyl group within the ethyl­enic bridge. In the crystal, weak C—H⋯π inter­actions connect the mol­ecules into zigzag chains along the a-axis direction.

Crystal structure and Hirshfeld surface analysis of 3-(4-meth­oxy­phen­yl)-1-methyl-4-phenyl-1H-pyrazolo­[3,4-d]pyrimidine

In the crystal structure of the title compound, C—H⋯O and C—H⋯N hydrogen bonds as well as C—H⋯π(ring) inter­actions link individual mol­ecules into a three-dimensional network.

Crystal structure of N,N′-[(ethane-1,2-di­yl)bis­(aza­nediylcarbono­thio­yl)]bis­(benzamide)

A new symmetrical thio­carbonohydrazone derivative with two similar benzoyl­thio­ureido functional groups has been prepared and characterized.

Crystal structure of 4-(2-hy­droxy-3-meth­oxy­benzyl­amino)­benzoic acid di­methyl­formamide monosolvate monohydrate

The title compound, C₁₅H₁₅NO₄·C₃H₇NO·H₂O, crystallizes with one mol­ecule of water and one mol­ecule of di­methyl­formamide (DMF) as solvate mol­ecules. The mol­ecule is non-planar, with a C_ar­yl—CH₂—NH—C_ar­yl torsion angle of −66.3 (3)°.

Crystal structure and Hirshfeld surface analysis of 4-(2,6-di­chloro­benz­yl)-6-phenyl­pyridazin-3(2H)-one

In the crystal, the mol­ecules are linked by a pair of N—H⋯O hydrogen bonds, forming inversion dimers with an (8) ring motif. The dimers are linked by C—H⋯O hydrogen bonds, forming layers parallel to the bc plane and by weak π–π inter­actions, forming layers parallel to the ab plane.

The crystal structures and Hirshfeld surface analysis of N′,N′′′-((1E,1′E)-{[methyl­enebis(­oxy)]bis­(6-bromo-3,1-phenyl­ene)}bis­(methan­ylyl­idene))bis­(isonicotinohydrazide) dihydrate and N′,N′′′-((1E,1′E)-{[butane-1,4-diylbis(­oxy)]bis­(2,1-phenyl­ene)}bis­(methan­ylyl­idene))bis­(isonicotino­hydrazide) [+ solvent]

The title compounds, N′,N′′′-((1E,1′E)-{[methyl­enebis(­oxy)]bis­(6-bromo-3,1-phenyl­ene)}bis­(methane­ylyl­idene))bis­(isonicotinohydrazide) dihydrate, (I), and N′,N′′′-((1E,1′E)-{[butane-1,4-diylbis(­oxy)]bis­(2,1-phenyl­ene)}bis­(methane­ylyl­idene))bis­(isonicotinohydrazide), (II), both crystallized with half a mol­ecule in the asymmetric unit. The whole mol­ecule of (I) is generated by twofold rotation symmetry, with the twofold rotation axis bis­ecting the C atom of the –O—CH₂—O– bridge. The whole mol­ecule of (II) is generated by inversion symmetry, with the central CH₂—CH₂ bond of the –O—(CH₂)₄—O– bridge being located about a center of inversion.

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

In the crystal of the title salt, cations and anions are linked by N–H⋯Br hydrogen bonds forming inversion-related dimers. The dimers are connected by weak C–H⋯Br hydrogen bonds into chains.

Crystal structure and Hirshfeld surface analysis of (μ-2-{4-[(carboxyl­atometh­yl)carbamo­yl]benz­amido}­acetato-κ²O:O′)bis­[bis­(1,10-phenanthroline-κ²N,N′)copper(II)] dinitrate N,N′-(1,4-phenyl­enedicarbon­yl)diglycine monosolvate octa­hydrate

The Cu^II atom in the title compound has a distorted trigonal–bipyramidal coordination environment defined by four N atoms from two bidentate 1,10-phenanthroline ligands and one oxygen atom from one-half of the monodentate N,N′-(1,4-phenyl­enedicarbon­yl)diglycinate ligand. The dinuclear complex cations and the nitrate counter-anions as well as the solvate mol­ecules are linked by an intricate network of hydrogen bonds.

Bromination of bis­(pyridin-2-yl) diselenide in methyl­ene chloride: the reaction mechanism and crystal structures of 1H-pyridine-2-selenenyl dibromide and its cyclo­adduct with cyclo­pentene (3aSR,9aRS)-2,3,3a,9a-tetra­hydro-1H-cyclo­penta­[4,5][1,3]selenazolo[3,2-a]pyridinium bromide

Bromination of bis­(pyridin-2-yl) diselenide in methyl­ene chloride was carried out and the mechanism is proposed. The mol­ecular and crystal structures of 1H-pyridine-2-selenenyl dibromide and its cyclo­adduct with cyclo­pentene were studied by X-ray diffraction.

Synthesis and structural study of tris­(2,6-di­amino­pyridinium) bis­(oxalato)dioxidovanadate(V) 2.5-hydrate

The synthesis of complex compounds based on vanadium oxalates has grown considerably during the last decades, because of there biological and catalytic applications. This paper describes the synthesis and characterization of a new dioxovanadate(V) complex, (C₅H₈N₃)₃[VO₂(C₂O₄)₂]·2.5H₂O.

Crystal structure and optical properties of fused-ring chalcone (E)-3-(anthracen-9-yl)-1-(4-nitro­phen­yl)prop-2-en-1-one

The title chalcone derivative adopts an s-cis conformation with respect to the enone fragment and is non-planar with a dihedral angle of 48.63 (14)° between the anthracene ring system and the nitro­benzene ring. In the crystal, mol­ecules are linked into inversion dimers with an (10) graph-set motif via pairs of inter­molecular C—H⋯O hydrogen bonds.

Polymorphism and pseudosymmetry of 10,10′-oxybis(9-thia-10-hydro-10-boraanthracene)

Two polymorphs of the title compound are reported. The first crystallizes in the non-centrosymmetric space group P2₁ with four mol­ecules, related by pseudosymmetry, in the asymmetric unit. The second crystallizes in the centrosymmetric space group P2₁/c with only two mol­ecules in the asymmetric unit.

Crystal structures of 4-{(E)-3-[(imino-λ⁵-aza­nyl­idene)amino]­prop-1-en­yl}-N,N-di­methyl­imidazole-1-sulfonamide and 2-[(imino-λ⁵-aza­nyl­idene)amino]-4-{(E)-3-[(imino-λ⁵-aza­nyl­idene)amino]­prop-1-en­yl}-N,N-di­methyl­imidazole-1-sulfonamide

The structures of two azide containing imidazole derivatives are reported. The first, C₈H₁₂N₆O₂S, contains one azide group with an N_α—N_β distance of 1.229 (2) Å and an N_β—N_γ distance of 1.128 (2) Å. The second, C₈H₁₁N₉O₂S, contains two azide groups with an average N_α—N_β distance of 1.249 (2) Å and an average N_β—N_γ distance of 1.132 (2) Å. Each compound contains a bulky protecting group.

Synthesis and crystal structure of a neodymium borosilicate, Nd₃BSi₂O₁₀

The crystal structure of a lanthanide borosilicate, Nd₃BSi₂O₁₀, has been determined from laboratory X-ray powder diffraction data. It is composed of [SiO₄]⁴⁻ and [BSiO₆]⁵⁻ anionic layers linked by Nd³⁺ cations between them.

Crystal structure of 2,3,5,6-tetra­bromo­tereph­thalo­nitrile

The title compound is the first bromo analog in a study of cyano–halo (C≡N⋯X) non-bonded contacts in crystals of halogenated di­cyano­benzenes. Each Br atom accepts one C≡N⋯Br non-bonded contact, and each N atom is bis­ected by two, forming a nearly planar sheet structure.

Crystal structure and Hirshfeld surface analysis of rac-2-[2-(4-chloro­phen­yl)-3,4-di­hydro-2H-1-benzo­pyran-4-yl­idene]hydrazine-1-carbo­thio­amide

The title compound, is a Schiff base derivative of a thio­semicarbazide with a flavanone. In the crystal, mol­ecules are linked by two pairs of N—H⋯S hydrogen bonds, forming inversion dimers enclosing (8) ring motifs, which are linked to form ribbons propagating along the b-axis direction.