Subscribe: Forthcoming article in Acta Crystallographica Section E: Structure Reports
Preview: Forthcoming article in Acta Crystallographica Section E: Structure Reports

Forthcoming article in Acta Crystallographica Section E Crystallographic Communications

Acta Crystallographica Section E: Crystallographic Communications is the IUCr's popular open-access structural journal. It provides a simple and easily accessible publication mechanism for inorganic, metal-organic and organic crystal structure determinati


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-(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.

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.

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.

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.

[μ2-Bis(di­phenyl­phosphan­yl)hexa­ne]bis­(undeca­carbonyl­triruthenium) 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 (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.

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.

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.

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.

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.

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).

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%).

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.

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.

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

Crystal structure of poly[di­aqua­bis­(μ5-benzene-1,3-di­carboxyl­ato)(N,N-di­methyl­formamide)­cadmium(II)disodium(I)]
A novel three-dimensional bimetallic CdII–NaI 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.

Crystal structure of N-[2-(cyclo­hexyl­sulfan­yl)eth­yl]quinolinic acid imide
In the crystal of the title compound, C—H⋯O hydrogen bonds and C—O⋯π inter­actions form a two-dimensional network lying parallel to the ab plane.

Crystal structure of N-(4-hy­droxy­benz­yl)acetone thio­semicarbazone
The inclusion of a methyl­ene group at the thio­amidic N atom of the acetone thio­semicarbazone derivative endows the mol­ecule with greater flexibility and different pathways of association compared to those usually observed in the crystalline structures of these compounds.

Crystal structure of 4-amino-3-(thio­phen-3-ylmeth­yl)-1H-1,2,4-triazole-5(4H)-thione
The synthesis and crystal structure of a new thio­phene monomer containing an additional 1,2,4-triazole ring are reported. The compound has a V-shaped conformation with the thio­phene ring disordered over two positions by a rotation of approximately 180°.

Crystal structure of 2,6-di­benzyl­pyrrolo­[3,4-f]iso­indole-1,3,5,7(2H,6H)-tetra­thione
The title compound comprises a central pyromellitic di­imide substituted with S atoms and terminal benzyl groups. In the crystal, adjacent mol­ecules are linked by C—H⋯π inter­actions and short S⋯S contacts, forming a two-dimensional network parellel to the (110) plane.

The 7-aza­norbornane nucleus of epibatidine: 7-aza­bicyclo­[2.2.1]heptan-7-ium chloride
7-Aza­bicyclo­[2.2.1]heptane (7-aza­norbornane) is a bridged heterocyclic nucleus found in epibatidine. The structural characterization of the 7-aza­bicyclo­[2.2.1]heptane parent ring as its hydro­chloride salt, namely 7-aza­bicyclo­[2.2.1]heptan-7-ium chloride, has been carried out.

Crystal structure and DFT study of bis­{(S)-2-[(2-hy­droxy­benzyl)­amino]-4-methyl­penta­noato-κ2N,O}(1,10-phenanthroline-κ2N,N′)nickel(II)
The title compound was prepared from an equimolar mixuture of nickel nitrate, phenanthroline and two equivalents of (S)-2-(2-hy­droxy­benzyl­amino)-4-methyl­penta­noic acid. The NiII complex shows a distorted octa­hedral geometry which is stabilized by intra­molecular hydrogen bonds and a weak π–π inter­action.

Crystal structure of dipotassium N-carbodi­thio­ato-l-prolinate trihydrate
K2(SSC-NC4H7—COO)·3H2O or C6H13K2NO5S2 exbibits a highly complex supra­molecular structure in the crystal, which is governed by bridging O– and S-atom coordination, as well as hydrogen bonding.

Crystal structures of hibiscus acid and hibiscus acid dimethyl ester isolated from Hibiscus sabdariffa (Malvaceae)
The isolation and crystal structures of the title compounds from Hibiscus sabdariffa (Malvaceae) are described. Hibiscus acid dimethyl sulfoxide monosolvate forms a two-dimensional hydrogen-bonded motif, while hibiscus acid dimethyl ester (Z′ = 2) forms a one-dimensional hydrogen-bonded motif.

Crystal structures of two bi­cyclo­[5.1.0]octa­nes: potassium trans-bi­cyclo­[5.1.0]octane-4-carboxyl­ate monohydrate and cis-bi­cyclo­[5.1.0]octan-4-yl 4-bromo­benzene­sulfonate
The geometry of potassium trans-bi­cyclo­[5.1.0]octane-4-carboxyl­ate monohydrate, a highly strained trans-fused bicyclic ring system, is compared with that of a less-strained cis-bi­cyclo­[5.1.0]octane derivative.

Crystal structures of pure 3-(4-bromo-2-chloro­phen­yl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-d][1,2,4]triazin-4(3H)-one and contaminated with 3-(4-bromo­phen­yl)-1-(pyridin-4-yl)benzo[4,5]imidazo[1,2-d][1,2,4]triazin-4(3H)-one
The side product of the cyclo­condensation reaction between ethyl benzimidazole-2-carboxyl­ate and the nitrile imine of the corresponding hydrazonyl chloride, C20H11BrClN5O, crystallized in two crystal forms. Form (1) is a co-crystal of the target compound (without any chlorine substituent) and a side product containing a Cl atom in position 2 of the bromo­phenyl group, C20H12BrN5O·0.143C20H11BrClN5O. (2) contains the pure side product. The slightly different conformation of the ring systems leads to a different packing of (1) and (2), but both crystal structures are dominated by π–π inter­actions.

Crystal structure and Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN1)bis­(2,4,6-tri­methyl­benzoato-κO)zinc
In the title Zn complex, the ZnII cation is five-coordinated in a distorted trigonal–bipyramidal geometry. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (58.4%), H⋯C/C⋯H (20.3%) and H⋯O/O⋯H (18.3%) inter­actions.

Ethyl 2-amino-1-(4-fluoro­phen­yl)-5-oxo-4,5-di­hydro-1H-pyrrole-3-carboxyl­ate: crystal structure and Hirshfeld surface analysis
In the title mol­ecule, the central pyrrole ring makes dihedral angles of 9.2 (3) and 67.6 (2)°, respectively, with the eth­oxy carbonyl moiety and the fluoro­phenyl ring. Supra­molecular aggregation is due to off-centric π–π stacking inter­actions involving screw-related pairs of mol­ecules, which are further connected by N—H⋯O and C—H⋯O inter­actions, forming a sinusoidal pattern

(μ2-Adipato-κ4O,O′:O′′,O′′′)bis­[aqua­(benzene-1,2-di­amine-κ2N,N′)­chlorido­cadmium]: crystal structure and Hirshfeld surface analysis
In the centrosymmetric binuclear title compound, the CdII atoms are linked by a μ2-adipate dianion; the distorted octa­hedral geometry of the metal ion is defined by a ClN2O3 donor set.

The characteristic feature of this cadmium(II) complex is the formation of a dimeric bridged structure where the two CdII cations are bridged by S atoms from the N,N-di­allyl­ldi­thio­carbamate ligands.

Crystal structure of rac-4-[2-(tert-butyl­aza­nium­yl)-1-hy­droxy­eth­yl]-2-(hy­droxy­meth­yl)phenol benzoate
The title salt forms a racemate due to disorder of the hy­droxy group [occupancy ratio 0.738 (3):0.262 (3)] at the stereogenic C atom.

Crystal structure of (E)-furan-2-carbaldehyde O-benzoyloxime
In the title oxime ester, the benzoate and furan rings are almost coplanar, making a dihedral angle of 11.68 (9)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming chains along the a-axis direction.

A long symmetric N⋯H⋯N hydrogen bond in bis­(4-amino­pyridinium)(1+) azide(1−): redetermination from the original data
The redetermined structure of the title mol­ecular salt possesses one of the longest symmetric N⋯H⋯N hydrogen bonds known [N⋯N = 2.678 (3) Å].

Crystal structure and DFT study of (E)-N-[2-(1H-indol-3-yl)eth­yl]-1-(anthracen-9-yl)methanimine
In the title compound, the indole ring system makes a dihedral angle of 63.56 (8)° with the plane of the anthracene ring. The conformation about the C=N bond of the –CH2–CH2–N=CH– bridge linking the two units is E. In the crystal, the indole H atom is involved in an inter­molecular N—H⋯π inter­action with the benzene ring of the indole group, leading to the formation of chains along [010].

Crystal structures of 2-amino-4,4,7,7-tetra­methyl-4,5,6,7-tetra­hydro-1,3-benzo­thia­zol-3-ium benzoate and 2-amino-4,4,7,7-tetra­methyl-4,5,6,7-tetra­hydro-1,3-benzo­thia­zol-3-ium picrate
In each of the title compounds, the cation is conformationally chiral, exhibiting conformational disorder, while two of the nitro groups in the picrate anion also exhibit disorder. In the benzoate salt, the ions are linked into a chain of rings by N—H⋯O hydrogen bonds, whole in the picrate salt, the hydrogen-bonded four-ion aggregate contains four different types of ring.

Crystal structure of penoxsulam
The herbicide penoxsulam crystallizes with two independent mol­ecules in the asymmetric unit. The crystal structure is stabilized by C—F⋯π and π–π inter­actions that combine with C—H⋯F and C—H O hydrogen bonds and weak inter­molecular F⋯F short contacts to form a three-dimensional network.

Crystal structure of tetra­aqua­bis­(1,3-dimethyl-2,6-dioxo-7H-purin-7-ido-κN7)cobalt(II)
The complex title mol­ecule lies across an inversion centre and exhibits a slightly distorted octa­hedral coordination environment for the CoII atom.

KInAs2O7, a new diarsenate with the TlInAs2O7 structure type
The structure of potassium indium diarsenate(V) is isotypic to TlInAs2O7 structure type (P\overline{1}, Z = 4) and closely related to the KAlP2O7 (P21/c) and RbAlAs2O7 (P\overline{1}) structure types. The framework topology of KInAs2O7 is built of two symmetrically non-equivalent As2O7 groups which share corners with InO6 octa­hedra. The K atoms are located in channels extending along [010].

Crystal structure and Hirshfeld surface analysis of 2-amino-4-meth­oxy-6-methyl­pyrimidinium 2-hy­droxy­benzoate
Tetra­meric associations of two cations and two anions occur, being linked by N—H⋯O hydrogen bonds.

Crystal structure determination as part of an ongoing undergraduate organic laboratory project: 5-[(E)-styr­yl]-1,3,4-oxa­thia­zol-2-one
The title compound provides the first crystal structure of an α-alkenyl oxa­thia­zolone ring.

Crystal structure of the tetra­hydro­furan disolvate of a 94:6 solid solution of [N2,N6-bis­(di-tert-butyl­phosphan­yl)pyridine-2,6-di­amine]­dibromido­manganese(II) and its monophosphine oxide analogue
The MnBr2 complex of N2,N6-bis­(di-tert-butyl­phosphan­yl)pyridine-2,6-di­amine (1·MnBr2) co-crystallizes with 5.69% of the monophosphine oxide analogue (1O·MnBr2) and two tetra­hydro­furan (THF) mol­ecules, namely {N2,N6-bis­(di-tert-butyl­phosphan­yl)pyridine-2,6-di­amine}­dibromido­manganese(II)–[bis­(di-tert-butyl­phosphan­yl)({6-[(di-tert-butyl­phosphan­yl)amino]­pyridin-2-yl}amino)­phosphine oxide]di­bromido­manganese(II)–tetra­hydro­furan (0.94/0.06/2), [MnBr2(C21H41N3P2)]0.94[MnBr2(C21H41N3OP2)]0.06·2C4H8O. The 1·MnBr2 and 1O·MnBr2 complexes are connected by weak N—H⋯Br hydrogen bonding into chains extending along [001] with the THF mol­ecules located between the layers formed by these chains.

Crystal structure of ethyl­ene­dioxy­tetra­thia­fulvalene-4,5-bis­(thiol­benzoic acid) 0.25-hydrate
In the crystal of the title compound, the benzoic acid mol­ecules are linked by O—H⋯O hydrogen bonds, forming inversion dimers with R_{2}^{2}(8) motifs. The dimers are linked further via weak C—H⋯O hydrogen bonds, and S⋯S and S⋯C contact inter­actions into a layer structure.

Synthesis and crystal structure of cerium(IV) bis­(phosphite)
The title substance of cerium(IV) bis­(phosphite), Ce(HPO3)2, crystallizes in a trigonal cell and is composed of CeO6 octa­hedra and phosphite tetra­hedra.

Crystal structure of 1-[2-(4-nitro­phen­yl)-4,5-diphenyl-1H-imidazol-1-yl]propan-2-ol
The mol­ecular and crystal structure of the title imidazole derivative is reported. The structure features an extensive O—H⋯N, C—H⋯O/N and C—H⋯π(ring) hydrogen-bonding network.

Crystal structure of chlorido­(dimethyl sulfoxide-κS)bis­[4-(pyridin-2-yl)benzaldehyde-κ3C2,N]iridium(III) aceto­nitrile monosolvate
The title iridium(III) complex crystallizes as a aceto­nitrile monosolvate and has the IrIII atom in a distorted octa­hedral coordination within a C2N2ClS coordination set.

Crystal structure of a 1,1,2,2-tetra­chloro­ethane-solvated hydrazinecarbo­thio­amide compound
The crystal structure of the title compound, which contains azomethine groups, is reported; its keto and enol tautomeric forms are investigated.

Crystal structure of ethyl (E)-2-cyano-3-(thio­phen-2-yl)acrylate: two conformers forming a discrete disorder
The mol­ecular structure of the title compound is characterized by a planarity that allows the formation of (010) sheets. However, the existence of two different conformations of the ethyl fragment introduces the occurrence of discrete disorder due to a mol­ecular overlay.

Crystal structures of the 2:2 complex of 1,1′-(1,2-phenyl­ene)bis­(3-m-tolyl­urea) and tetra­butyl­ammonium chloride or bromide
The title compounds both comprise a tetra­butyl­ammonium cation, a halide anion and an ortho-phenyl­ene bis-urea mol­ecule. Each halide ion shows four N—H⋯X (X = Cl or Br) inter­actions with two urea receptor sites of different bis-urea moieties. A crystallographic inversion centre leads to the formation of a 2:2 arrangement of two halide anions and two bis-urea mol­ecules.