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 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 (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.

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 Ir^III atom in a distorted octa­hedral coordination within a C₂N₂ClS coordination set.

Pseudosymmetry and high Z′ structures: the case of rac-(2R,2′R,5′S)-2-methyl-5′-[(1R,2R,5S,5′S)-1,4,4,5′-tetra­methyl­dihydro-3′H-3,8-dioxa­spiro­[bi­cyclo­[3.2.1]octane-2,2′-furan]-5′-yl]-3,4,1′,2′,3′,4′-hexa­hydro-[2,2′-bi­furan]-5(2H)-one

The title compound crystallizes in the P space group, with four crystallographically independent mol­ecules.

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.

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.

KInAs₂O₇, a new diarsenate with the TlInAs₂O₇ structure type

The structure of potassium indium diarsenate(V) is isotypic to TlInAs₂O₇ structure type (P, Z = 4) and closely related to the KAlP₂O₇ (P2₁/c) and RbAlAs₂O₇ (P) 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 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 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 Co^II atom.

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 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 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 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.

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 (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.

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 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.

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

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.

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 Hirshfeld surface analysis of aqua­bis­(nicotinamide-κN¹)bis­(2,4,6-tri­methyl­benzoato-κO)zinc

In the title Zn complex, the Zn^II 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.

Bis(μ-N,N-di­allyl­dithio­carbamato)bis­[(N,N-di­allyl­dithio­carbamato)cadmium]

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

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.

(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 Cd^II atoms are linked by a μ₂-adipate dianion; the distorted octa­hedral geometry of the metal ion is defined by a ClN₂O₃ donor set.

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 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 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 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.

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.

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 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 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 Ni^II complex shows a distorted octa­hedral geometry which is stabilized by intra­molecular hydrogen bonds and a weak π–π inter­action.

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.