Crystal structure of poly[di­aqua­bis­(μ₅-benzene-1,3-di­carboxyl­ato)(N,N-di­methyl­formamide)­cadmium(II)disodium(I)]

A novel three-dimensional bimetallic Cd^II–Na^I metal–organic framework has been synthesized and the X-ray structure has been reported.

Crystal structure of an ep­oxy­sterol: 9α,11α-ep­oxy-5α-cholest-7-ene-3β,5,6α-triol 3,6-di­acetate

The title compound is a polyoxygenated ep­oxy steroid that crystallizes in the P2₁2₁2₁ space group.

1-{(E)-[(2E)-3-(4-Meth­oxy­phen­yl)-1-phenyl­prop-2-en-1-yl­idene]amino}-3-phenyl­urea: crystal structure and Hirshfeld surface analysis

An intra­molecular amine-N—H⋯N(imine) hydrogen bond is found in the disubstituted amino­urea residue; the conformations about the imine and ethyl­ene double bonds are E. The packing features amide-N—H⋯O(carbon­yl) hydrogen bonds, leading to centrosymmetric aggregates, as well as C—H⋯O and C—H⋯π inter­actions, which significantly influence the packing.

Synthesis and crystal structure of [Pd{C₆H₄(CH₂NHCH₂Ph)-2-κ²C,N}(μ-I)]₂

The binuclear mol­ecules of the title complex show weak inter­molecular C—H⋯Pd inter­actions, whereas the amine N—H functional groups are not involved in hydrogen bonding.

Structural characterization of two solvates of a luminescent copper(II) bis­(pyridine)-substituted benzimidazole complex

The aceto­nitrile solvate and the ethanol hemisolvate of bis­(acetato-κO){5,6-dimethyl-2-(pyridin-2-yl)-1-[(pyridin-2-yl)meth­yl]-1H-benzimidazole-κ²N²,N³}copper(II) have been structurally characterized. Both compounds exhibit π–π inter­actions.

Crystal structure and features of 3′,8-di­benzyl­idene-4a,5,6,7,8,8a-hexa­hydro-2′H-spiro­[chromene-2,1′-cyclo­hexa­n]-2′-one

In the title compound, the C=C—C—C torsion angles in the phenyl­methyl­idene units are 166.6 (3) and −48.0 (4)°. In the crystal, mol­ecules form a three-dimensional network by means of weak C—H⋯O hydrogen bonds. The most important contributions to the crystal structure are the H⋯H inter­actions (68.8%).

Crystal structure of methyl (Z)-2-[(Z)-3-methyl-2-({(E)-1-[(R*)-4-methyl­cyclo­hex-3-en-1-yl]ethyl­idene}hydrazinyl­idene)-4-oxo­thia­zolidin-5-yl­idene]acetate

A new 4-thia­zolidinone derivative has been obtained from the cyclization reaction of 4-methyl-3-thio­semicarbazone and dimethyl acetyl­enedi­carboxyl­ate (DMAD).

Stoichiometric and polymorphic salts of hexa­methyl­ene­tetra­minium and 2-chloro-4-nitro­benzoate

Four mol­ecular salts made from hexa­methyl­ene­tetra­minium and 2-chloro-4-nitro­benzoate have been synthesized and are reported. All four mol­ecular salts show N⁺—H⋯O⁻ hydrogen bonding. This work shows that hmta only protonates once, even in the presence of excess acid.

Crystal structures and Hirshfeld surfaces of differently substituted (E)-N′-benzyl­idene-N-methyl-2-(thio­phen-2-yl)acetohydrazides

The title compounds feature various types of weak inter­molecular inter­actions but their decomposed Hirshfeld fingerprint plots show significant differences.

Crystal structure of (4,4′-bi­pyridyl-κN)bis­[N-(2-hy­droxy­ethyl)-N-iso­propyl­dithio­carbamato-κ²S,S′]zinc(II)–4,4′-bi­pyridyl (2/1) and its isostructural cadmium(II) analogue

The NS₄ donor set in Zn[S₂CN(i-Pr)CH₂CH₂OH]₂(4,4′-bipyrid­yl).0.5(4,4′-bipyrid­yl), which features monodentate and non-coordinating 4,4′-bipyridyl mol­ecules, is based on a trigonal bipyramid; the cadmium(II) analogue is isostructural.

Green synthesis and crystal structure of 3-(benzo­thia­zol-2-yl)thio­phene

A solvent-free microwave-assisted synthesis of the title compound is presented together with its crystal structure which is characterized by the herringbone motif in the packing.

[μ₂-Bis(di­phenyl­phosphan­yl)hexa­ne]bis­[undeca­carbonyl-triangulo-triruthenium(3 Ru—Ru)] hexane monosolvate: crystal structure and Hirshfeld surface analysis

The title crystal features two Ru₃(CO)₁₁ fragments linked by a Ph₂P(CH₂)₆PPh₂ bridge, the latter with an all-trans conformation. The mol­ecular packing features C—H⋯O, as well as C≡O⋯π(arene) inter­actions.

Crystal structure of akuammicine, an indole alkaloid from Catharanthus roseus

The structure of akuammicine, an alkaloid isolated from the Madagascar periwinkle, was confirmed and its absolute configuration determined.

4-(4-Hy­droxy­phenyl)-2,2,4-tri­methyl-7,8-benzo­thia­chroman, a fused-ring counterpart of thia-Dianin's compound

In the title compound, both independent mol­ecules possess a very similar proximal conformation, this referring to the juxtaposition of the 4-hy­droxy­phenyl substituent with respect to the syn-related methyl group.

Crystal structure of (Z)-N-benzyl­idene-1-phenyl­methanamine oxide hydrogen peroxide monosolvate

The title structure consists of a (Z)-N-benzyl­idene-1-phenyl­methanamine oxide and a hydrogen peroxide mol­ecule linked through both O—H groups into a one-dimensional chain structure.

Hybrid organic–inorganic crystal structure of 4-(di­methyl­amino)­pyridinium di­methyl­ammonium tetra­chlorido­lead(II)

The crystal structure of this hybrid organic–inorganic material exhibits chains of lead chloride capped by 4-(di­methyl­amino)­pyridinium and di­methyl­ammoium by hydrogen bonding. This creates a one-dimensional zipper-like structure down the a axis.

Zwitterionic 1-{(1E)-[(4-hy­droxy­phen­yl)iminio]meth­yl}naphthalen-2-olate: crystal structure and Hirshfeld surface analysis

The title zwitterion exists in the iminium/phenoxide form. The mol­ecule is twisted around the N—C(benzene) bond with the C=N—C—C torsion angle being 39.42 (8)°. In the crystal, a zigzag supra­molecular chain is sustained by charge-assisted hy­droxy-O—H⋯O(phenoxide) hydrogen bonding.

Crystal structure of {2,6-bis­[(di­methyl­amino)­meth­yl]phenyl-κ³N,C¹,N′}(bromido/chlorido)­mercury(II)

The structure of C₁₂H₁₉Br_0.30Cl_0.70HgN₂·C₁₂H₁₉Br_0.24Cl_0.76HgN₂ contains two mol­ecules in the asymmetric unit with each containing a mixed Cl/Br halide site. The two mol­ecules are linked into dimers by a combination of Hg⋯Hg [Hg⋯Hg = 3.6153 (3) Å] and C—H⋯Cl and C—H⋯π inter­actions.

Crystal structure of (E)-4-methyl-N-{2-[2-(4-nitro­benzyl­idene)hydrazin-1-yl]-2-oxoeth­yl}benzene­sulfonamide N,N-di­methyl­formamide monosolvate

The title Schiff base mol­ecule displays a trans configurations with respect to the C=N double bond. Inter­molecular N—H⋯O and C —H⋯O hydrogen bonds connect centrosymmetrically related mol­ecules into dimers, forming rings of (11) and (10) graph-set motif stacked along the a axis into a columnar arrangement.

Synthesis and crystal structures of two purpurin derivatives: 1,4-dihy­droxy-2-propoxyanthra­quinone and 2-but­oxy-1,4-di­hydroxy­anthra­quinone

The title compounds were obtained by deprotonation of 1,2,4-tri­hydroxy­anthra­quinone (purpurin) using sodium hydride followed by reaction with either 1-bromo­propane or 1-bromo­butane. The compounds were characterized by ¹H and ¹³C NMR and the structures determined using single-crystal X-ray diffraction.

Crystal structure of the co-crystalline adduct 1,3,6,8-tetra­aza­tri­cyclo­[4.4.1.1^3,8]do­decane (TATD)–4-iodo­phenol (1/2): supra­molecular assembly mediated by halogen and hydrogen bonding

In the crystal of the ternary co-crystalline adduct, the components inter­act through two inter­molecular O—H⋯N hydrogen bonds. The supra­molecular adducts are inter­linked through of halogen bonds and weak non-conventional hydrogen bonds.

Crystal structure of a Co^II coordination polymer with a di­pyridyl ligand: catena-poly[[bis­(nitrato-κ²O,O′)cobalt(II)]-μ-N-(pyridin-2-ylmeth­yl)pyridine-3-amine-κ³N,N′:N′′]

The Co^II atom in the title compound is seven-coordinate, being bound to two pyridine N atoms, one amine N atom and four O atoms to form a distorted penta­gonal–bipyramidal environment. Each dipyridyl-type ligand links the Co^II atoms into polymeric zigzag chains, which are connected via inter­molecular π–π stacking inter­actions and N/C—H⋯O hydrogen bonds.

Crystal structure of a looped-chain Co^II coordination polymer: catena-poly[[bis­(nitrato-κO)cobalt(II)]bis­[μ-bis­(pyridin-3-ylmeth­yl)sulfane-κ²N:N′]]

The reaction of cobalt(II) nitrate with bis­(pyridin-3-ylmeth­yl)sulfane ligand, afforded a one-dimensional looped polymeric chain. The Co^II cation displays a distorted octa­hedral geometry coordinated by four pyridine N atoms from four individual ligands and two O atoms from two monodentate nitrate anions. Two symmetry-related ligands are connected by two symmetry-related Co^II cations, forming a 20-membered cyclic dimer. These cyclic dimers are connected to each other by sharing Co^II atoms, forming a looped chain. In the crystal, adjacent looped chains are connected by inter­molecular π–π stacking inter­actions and C—H⋯π and C—H⋯O hydrogen bonds, resulting in the formation of a three-dimensional supra­molecular architecture.

Synthesis and crystal structure of bis­(1H-benzo[d][1,2,3]triazole-κN²){2,2′-[N-(phenyl­phospho­ryl­methyl-κO)aza­nedi­yl]di­acetato-κ³O,N,O′}cobalt(II)–1H-benzo[d][1,2,3]triazole (1/1)

In the mol­ecule, the Co^II cation is N,O,O′,O′′-chelated by a 2,2′-[N-(phenyl­phospho­rylmeth­yl)aza­nedi­yl]di­acetate dianion and coordinated by two 1H-benzo[d][1,2,3]triazole mol­ecules in a slight distorted octa­hedral coordination.

Crystal structure of aqua­(perchlorato)bis­[μ-(E)-2-({[2-(pyridin-2-yl)eth­yl]imino}­meth­yl)phenolato-κ⁴N,N′,O:O]dicopper(II) perchlorate

The title compound crystallizes as an unsymmetrical dinuclear cation bridged by the phen­oxy O atoms with one Cu atom coordinated by a water mol­ecule and the other by a perchlorate anion, thus making both Cu atoms five-coordinate, and with a further perchlorate anion present for charge balance.

Crystal structure of (1R,5S)-endo-(8-methyl-8-azoniabi­cyclo­[3.2.1]oct-3-yl)ammonium aqua­tri­chlorido­nitratocopper(II)

The title compound is a salt containing a protonated endo-3-amino­tropane cage and a novel anionic copper(II) complex, [CuCl₃(NO₃)(H₂O)]²⁻.

4-Benzyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazole: crystal structure and Hirshfeld analysis

In the title compound, the 1,2,3-triazoyl ring is flanked by nitro­benzene and benzyl substituents with the dihedral angle of 70.60 (9)° between rings indicating a twisted L-shape for the mol­ecular conformation.

Crystal structure of bis­[bis­(4-azaniumylphenyl) sulfone] tetranitrate monohydrate

The synthesis and structural determination of bis­(4,4′-di­ammonio­diphen­yl)sulfone tetra­(nitrate) monohydrate is reported. The crystal structure features N—H⋯O, O—H⋯O and C—H⋯O hydrogen-bonds and π–π inter­actions.

The crystal structures of two isomers of 5-(phenyl­iso­thia­zol­yl)-1,3,4-oxa­thia­zol-2-one

The 3,5-isomer of the title compound contains two almost planar mol­ecules in the asymmetric unit, whereas the 3,4-isomer contains a single substanti­ally twisted mol­ecule. Both crystal structures feature short S⋯N and S⋯O inter­actions.

A new approach to alkaloid-like systems: synthesis and crystal structure of 1-(2-acetyl-11-meth­oxy-5,6-di­hydro­[1,3]dioxolo[4,5-g]pyrrolo­[2,1-a]isoquinolin-1-yl)propan-2-one

1-(2-Acetyl-11-meth­oxy-5,6-di­hydro­[1,3]dioxolo[4,5-g]pyrrolo­[2,1-a]isoquinolin-1-yl)propan-2-one, the product of a domino reaction between cotarnine chloride and acetyl­acetylene catalysed by copper(I) iodide, was studied by X-ray diffraction.

Crystal structure of 2,4,6-tri­methyl­benzoic anhydride

The title compound was isolated as a by-product from a reaction incorporating 2,4,6-tri­methyl­benzoic acid under basic conditions.

A new lanthanum(III) complex containing acetyl­acetone and 1H-imidazole

The title complex is coordinated by two acetyl­acetonate, one 1H-imidazole, one nitrate and one water ligand. The mol­ecular plane of the imidazole ligand is almost parallel to that of the nitrate anion.

A 2:1 co-crystal of 3,5-di­bromo-4-cyano­benzoic acid and anthracene

The title cyano acid forms a honeycomb-like sheet structure, six mol­ecules circumscribing anthracene, with carb­oxy hydrogen-bonded dimers linked by half of the possible (10) CN⋯Br rings.

Crystal structure and Hirshfield analysis of the 4-(di­methyl­amino)­pyridine adduct of 4-meth­oxy­phenyl­borane

The asymmetric unit contains two independent mol­ecules, which exhibit coplanar, mostly sp²-hybridized meth­oxy and di­methyl­amino substituents on their respective aromatic rings, consistent with π-donation into the aromatic systems. The B—H groups exhibit an intra­molecular close contact with a C—H group of the pyridine ring, which may be evidence of electrostatic attraction between the hydridic B—H and the electropositive aromatic C—H.

Crystal structure of 4,6-di­methyl-2-{[3,4,5-trihy­droxy-6-(hy­droxy­meth­yl)tetra­hydro-2H-pyran-2-yl]sulfan­yl}nicotino­nitrile

In the title compound, the hydro­philic glucose residues lie in the regions z ≃ ab plane, from which the pyridyl rings project; pyridyl ring stacking parallel to the a axis links adjacent layers.

Crystal structure of poly[tetra-μ-cyanido-ethanol­bis­(2-iodo­pyrazine)­digold(I)iron(II)]

The di­cyano­aurate anions bridge the Fe^II cations to form polymeric chains propagating along the b axis.

Synthesis, crystal structure and Hirshfeld surface analysis of a polymeric bis­muthate(III) halide complex, (C₆H₆N₃)₂[BiCl₅]·2H₂O

The structure of this new halide-bridged polymer comprises polyanionic zigzag chains of formula [(BiCl₅)²⁻]_n running along the c-axis direction. The 1,2,3-benzotriazolium cations are linked between these polymer chains, via the water mol­ecules, giving rise to left- and right-handed helical chains.

Crystal structure of tetra­iso­butyl­thiuram di­sulfide

The crystal structure of tetra­iso­butyl­thiuram di­sulfide reveals a −85.81 (1)° C—S—C—S torsion angle and multiple intra- and inter­molecular S⋯C—H close contacts.

Unusual thermolysis of aza­cyclic allene under microwave conditions: crystal structure of (3RS,3aSR,8RS,8aRS)-methyl 5,6-dimeth­oxy-3a,10-di­methyl-1-phenyl-3,3a,8,8a-tetra­hydro-3,8-(epimino­methano)­cyclo­penta­[a]indene-2-carboxyl­ate from synchrotron X-ray diffraction

The structure of methyl 5,6-dimeth­oxy-3a,10-dimethyl-1-phenyl-3,3a,8,8a-tetra­hydro-3,8-(epimino­methano)­cyclo­penta­[a]indene-2-carboxyl­ate, the product of unusual thermolysis of aza­cyclic allene under microvawe conditions, was studied by synchrotron X-ray diffraction.

Crystal structures of the solid solutions Na₃Zn_0.912Cd_0.088B₅O₁₀ and Na₃Zn_0.845Mg_0.155B₅O₁₀

The solid solutions Na₃Zn_0.912Cd_0.088B₅O₁₀ and Na₃Zn_0.845Mg_0.155B₅O₁₀ adopt the ortho­rhom­bic form of the parent compound Na₃ZnB₅O₁₀ where parts of the zinc cations are replaced by cadmium and magnesium cations, respectively.

Synthesis and crystal structure of a two-dimensional Co^II coordination polymer: poly[(μ₃-3-carb­oxy­benzoato)[μ₂-5-(pyridin-4-yl)-1H,2′H-3,3′-bi[1,2,4-triazole]]cobalt(II)]

The divalent Co^II atom is six-coordinated by three N atoms from two symmetrical 5-(pyridin-4-yl)-1H,2′H-3,3′-bi[1,2,4-triazole] (H₂pyttz) ligands and three O atoms from three symmetrical 3-carb­oxy­benzoate (Hbdic) ligands, leading to a distorted {CoN₃O₃} octa­hedral coordination environment. Two Co^II cations are linked by four bridging carboxyl­ate groups to generate a dinuclear [Co₂(CO₂)₄] unit.

A two-dimensional copper(I) coordination polymer based on 1-[2-(cyclo­hexyl­sulfan­yl)eth­yl]pyridin-2(1H)-one

The structure of the title copper(I) coordination polymer is reported. One Cu^I atom is surrounded by three μ₃-iodide anions and one S atom, while the other is coordinated by three μ₃-iodide ions an O atom. In the crystal, there are inter­molecular C—H⋯I hydrogen bonds and C—H⋯π inter­actions between ligands. The packing generates a two-dimensional brick-wall structure.

Crystal structure of bis­(pyridine-4-carbo­thio­amide-κN¹)bis­(thio­cyanato-κN)cobalt(II) methanol monosolvate

The crystal structure of the title compound consists of discrete octa­hedral complexes that are linked by inter­molecular N—H⋯S hydrogen bonds into a three-dimensional network that contains channels in which the hydrogen-bonded methanol mol­ecules are located.

Crystal structure of di­ethyl 3,3′-[(2-fluoro­phen­yl)methyl­idene]bis­(1H-indole-2-carboxyl­ate)

In the title compound, the two indole ring systems are approximately perpendicular to one another, subtending a dihedral angle of 86.0 (5)°. In the crystal, pairs of N—H⋯O hydrogen bonds link the mol­ecules into the inversion dimers, which are further linked by N—H⋯O hydrogen bonds into supra­molecular chains propagated along the b-axis direction.

Crystal structure of 2,3,5,6-tetra­kis­(pyridin-2-yl)pyrazine hydrogen peroxide 4.75-solvate

The structure of title co-crystal consists of a 2,3,5,6-tetra­kis­(pyridin-2-yl)pyrazine coformer and hydrogen peroxide solvent mol­ecules in a ratio of 1:4.75.

Crystal structure of bis­(μ₂-4-bromo-2-[({2-[({2-[(5-bromo-2-oxido­benzyl­idene)amino]ethyl}sulfanyl)sulfonyl]ethyl}imino)methyl]phenolato)dicopper(II) di­methylformamide disolvate

The crystal structure of the dinuclear copper(II) complex with dianionic Schiff base derived from 5-bromo­salicylic aldehyde and cyste­amine prepared by direct synthesis is reported.