Crystal structure and Hirshfeld surface analysis of (E)-1-(2,6-di­chloro­phen­yl)-2-(2-nitro­benzyl­idene)hydrazine

In the crystal, face-to-face π-π stacking inter­actions occur along the a-axis direction between the centroids of the 2,6-di­chloro­phenyl ring and the nitro-substituted benzene ring. In addition, these mol­ecules show intra­molecular N—H⋯Cl and C—H⋯O contacts and are linked by inter­molecular N—H⋯O and C—H⋯Cl hydrogen bonds, forming pairs of hydrogen-bonded mol­ecular layers parallel to (20).

The crystal structures of salts of N-(4-fluoro­phen­yl)piperazine with four aromatic carb­oxy­lic acids and with picric acid

The structures of five 4-(4-fluoro­phen­yl)piperazin-1-ium salts of closely related aromatic acids all show different patterns of supra­molecular assembly.

Azetidin-2-ones: structures of anti­mitotic compounds based on the 1-(3,4,5-tri­meth­oxy­phen­yl)azetidin-2-one core

Five azetidin-2-ones are described based on the 1-(3,4,5-tri­meth­oxy­phen­yl)azetidin-2-one core with different substituents on the lactam 3 and 4 positions: (1) 3-(4-fluoro­phen­yl)-4-(4-meth­oxy­phen­yl); (2) 3-(furan-2-yl)-4-(4-meth­oxy­phen­yl); (3) 3-(naphthalen-1-yl)-4-(4-meth­oxy­phen­yl); (4) 3-(3,4-di­meth­oxy­phen­yl)-4-(4-meth­oxy­phen­yl); (5) 4,4-bis­(4-meth­oxy­phen­yl)-3-phenyl-1-(3,4,5-tri­meth­oxy­phen­yl)azetidin-2-one.

Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[(2-hy­droxy-5-methyl­benzyl­idene)amino]­benzo­nitrile

The title compound crystallizes in the ortho­rhom­bic space group Pbca. The phenol ring is inclined to the benzo­nitrile ring by 25.65 (3)°. The configuration about the C=N bond is E, stabilized by a strong intra­molecular O—H⋯N hydrogen bond that forms an S(6) ring motif.

DMT analogues: N-ethyl-N-propyl­tryptamine and N-allyl-N-methytryptamine as their hydro­fumarate salts

The structures of the hydro­fumarate salts of two N,N-di­methyl­tryptamine (DMT) derivatives, the synthetic psychedelics N-ethyl-N-propyl­tryptamine (EPT) and N-allyl-N-methyl­tryptamine (MALT), are reported.

Crystal structure of La₂₄Ru₁₁

The binary hexa­gonal inter­metallic, La₂₄Ru₁₁, was synthesized and the structure determined as part of a study of the rare-earth-rich part of the La–Ru system.

Crystal structure analysis of ethyl 6-(4-meth­oxy­phen­yl)-1-methyl-4-methyl­sulfanyl-3-phenyl-1H-pyrazolo­[3,4-b]pyridine-5-carboxyl­ate

In the title compound, the dihedral angle between the fused pyrazole and pyridine rings is 1.76 (7)°. The benzene and meth­oxy phenyl rings make dihedral angles of 44.8 (5) and 63.86 (5)°, respectively, with the pyrazolo­[3,4-b] pyridine moiety. An intra­molecular short S⋯O contact [3.215 (2) Å] is observed. The crystal packing features C—H⋯π inter­actions.

Crystal structures of two heterotrimetallic dysprosium–manganese–sodium 12-metallacrown-4 complexes with the bridging ligands 3-hy­droxy­benzoate and 4-hy­droxy­benzoate

The metallacrown complexes Dy^IIINa(3-OHben)₄[12-MC_{Mn(III)N(shi)}-4](H₂O)₄·10DMA, 1, and Dy^IIINa(4-OHben)₄[12-MC_{Mn(III)N(shi)}-4](H₂O)₄·4DMF, 2, where MC is metallacrown, shi³⁻ is salicyl­hydroximate, 3-OHben is 3-hy­droxy­benzoate, DMA is N,N-di­methyl­acetamide, 4-OHben is 4-hy­droxy­benzoate, and DMF is N,N-di­methyl­formamide, consist of a macrocyclic mol­ecule with an [Mn^III—N—O] repeat unit. For both 1 and 2, a Dy^III ion is captured on the convex side of the central cavity, while a Na⁺ ion is captured on the concave side of the cavity. Four 3-hy­droxy­benzoate or 4-hy­droxy­benzoate anions bridge between the ring Mn^III ions and the central Dy^III ion.

Crystal structure of 2,3-dimeth­oxy-meso-tetra­kis(penta­fluoro­phen­yl)morpholino­chlorin methyl­ene chloride 0.44-solvate

The title morpholino­chlorin adopts a ruffled conformation of its porphyrinic π-system chromophore inducing a red-shift of its optical spectrum compared to its chlorin analog.

One mol­ecule, three crystal structures: conformational trimorphism of N-[(1S)-1-phenyl­eth­yl]benzamide

The conformational trimorphism of a chiral amide is described, in space groups P2₁ and P2₁2₁2₁, with different orientations of the supra­molecular one-dimensional structures with respect to the twofold screw axis.

Crystal structure, Hirshfeld surface analysis and DFT study of 6-bromo-3-(5-bromo­hex­yl)-2-[4-(di­methyl­amino)­phen­yl]-3H-imidazo[4,5-b]pyridine

The 5-bromo­pentyl chain is oriented so that the bromine atom is ca 4.4 Å from one of the methyl C atoms of the di­methyl­amino group. In the crystal, two sets of inversion-related C—H⋯π(ring) inter­actions form stacks of mol­ecules extending along the a-axis direction.

Crystal structure and Hirshfeld surface analysis of the product of the ring-opening reaction of a di­hydro­benzoxazine: 6,6′-[(cyclo­hexyl­aza­nedi­yl)bis­(methyl­ene)]bis­(2,4-di­methyl­phenol)

In the title unsymmetrical tertiary amine, which arose from the ring-opening reaction of a di­hydro­benzoxazine, two 2,4-di­methyl­phenol moieties are linked by a 6,6′-(cyclo­hexyl­aza­nedi­yl)-bis­(methyl­ene) bridge: the dihedral angle between the phenol rings is 72.45 (7)°. The cyclo­hexyl ring adopts a chair conformation with the exocyclic C—N bond in an equatorial orientation.

2-[(1E)-[(Z)-2-({[(1Z)-[(E)-2-[(2-Hy­droxy­phen­yl)methyl­idene]hydrazin-1-yl­idene]({[(4-methyl­phen­yl)meth­yl]sulfan­yl})meth­yl]disulfan­yl}({[(4-methyl­phen­yl)meth­yl]sulfan­yl})methyl­idene)hydrazin-1-yl­idene]meth­yl]phenol: crystal structure, Hirshfeld surface analysis and computational study

The title hydrazine carbodi­thio­ate derivative is highly twisted as seen in the C—S—S—C torsion angle of 90.70 (8)°; the mol­ecule is twofold symmetric. In the mol­ecular packing, mol­ecules are assembled into supra­molecular layers in the ab plane by methyl­ene-C—H⋯π(tol­yl) inter­actions.

Crystal structure and Hirshfeld surface analysis of (E)-4-{2,2-di­chloro-1-[(3,5-di­methyl­phen­yl)diazen­yl]ethen­yl}-N,N-di­methyl­aniline

In the crystal of the title compound, the mol­ecules are associated into inversion dimers via short Cl⋯Cl halogen bonds.

A solid solution of ethyl and d₃-methyl 2-[(4-meth­ylpyridin-2-yl)amino]-4-(pyridin-2-yl)thia­zole-5-carboxyl­ate

The crystal structure of a solid solution of ethyl and d₃-methyl 2-[(4-methyl­pyridin-2-yl)amino]-4-(pyridin-2-yl)thia­zole-5-carboxyl­ate is reported.

Crystal structures of two isostructural bivalent metal N-benzoyl­glycinates

The crystal structures of two coordination compounds of N-benzoyl­glycine, viz. catena-poly[[[di­aqua­bis­(N-benzoyl­glycinato)cobalt(II)]-μ-aqua] dihydrate], {[Co(C₉H₈NO₃)₂(H₂O)₃]·2H₂O}_n, and catena-poly[[[di­aqua­bis­(N-benzoyl­glycinato)nickel(II)]-μ-aqua] dihydrate], {[Ni(C₉H₈NO₃)₂(H₂O)₃]·2H₂O}_n, are described.

Crystal structure of bis­{(3,5-di­methyl­pyrazol-1-yl)di­hydro­[3-(pyridin-2-yl)pyrazol-1-yl]­borato}iron(II)

The Fe^II atom in the title complex, [Fe{H₂B(3,5-(CH₃)₂-pz)(pypz)}₂] (pz = pyrazole, pypz = pyridyl­pyrazole), is coordinated by two tridentate {H₂B(pz)(pypz)}⁻ ligands in form of a distorted N₆ octa­hedron.

Crystal structure of 7,7′-[(pyridin-2-yl)methyl­ene]bis­(5-chloro­quinolin-8-ol)

In the crystal, mol­ecules of the title compound, a potential ligand containing two 8-quinolinol and one 2-pyridine units, are linked by inter­molecular O—H⋯N and O—H⋯O quadruple hydrogen bonds, forming an inversion dimer with two (7) ring motifs. The dimers are associated through a C—H⋯O hydrogen bond and four C—H⋯π inter­actions.

The low-temperature triclinic crystal structure of silver 3-sulfo­benzoic acid

Silver(I) 3-carb­oxy­benzene­sulfonate, Ag(O₃SC₆H₄CO₂H), has been found to undergo a reversible phase transition from monoclinic to triclinic between 160 and 150 K. The low-temperature triclinic structure (space group P) has been determined at 100 K.

Synthesis, crystal structure and Hirshfeld surface of bis­(2-amino­pyridinium) hexa­chlorido­stannate(IV)

The packing of the title mol­ecular salt, in which the tin atom lies on a crystallographic inversion centre, is dominated by N—H⋯Cl hydrogen bonds.

[(Z)-N-(3-Fluoro­phen­yl)-O-methyl­thio­carbamato-κS](tri­phenyl­phosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study

A linear gold-atom geometry defined by phosphane-P and thiol­ate-S atoms is found in the title compound. The packing is stabilized by a combination of fluoro­benzene-C—H⋯O(meth­oxy), phenyl-C—H⋯F, phenyl-C—H⋯S(thiol­ate) and phenyl-C—H⋯π(fluoro­benzene, phen­yl) inter­actions to generate a three-dimensional network.

(E)-1-(2,6-Di­chloro­phen­yl)-2-(3-nitro­benzyl­idene)hydrazine: crystal structure and Hirshfeld surface analysis

In the crystal, face-to-face π-π stacking inter­actions along the a-axis direction occur between the 2,6-di­chloro­phenyl ring and nitro-substituted benzene ring of the title mol­ecule. The mol­ecules are further linked by C—H⋯O contacts and N—H⋯O and C—H⋯Cl hydrogen bonds, forming pairs of hydrogen-bonded mol­ecular layers parallel to (100).

Synthesis, crystal structure at 219 K and Hirshfeld surface analyses of 1,4,6-tri­methyl­quinoxaline-2,3(1H,4H)-dione monohydrate

The asymmetric unit of the title compound, C₁₁H₁₂N₂O₂·H₂O, contains a disordered mol­ecule of 1,4,6-trimethyl-1,4-di­hydro-quinoxaline-2,3-dione and a solvent water mol­ecule. In the crystal, mol­ecules are linked by O—H⋯O and C—H⋯O hydrogen bonds into layers lying parallel to (10). The Hirshfeld surface analysis is carried out.

Crystal structure of a novel one-dimensional zigzag chain-like cobalt(II) coordination polymer constructed from 4,4′-bi­pyridine and 2-hy­droxy­benzoate ligands

The synthesis, crystal structure and physical properties of a novel one-dimensional zigzag chain-like Co^II coordination polymer, [Co₂(2-OHbenz)₄(4,4′-bpy)_2.5(H₂O)]_n, constructed from 4,4′-bi­pyridine (4,4′-bpy) and 2-hy­droxy­benzoate (2-OHbenz) are reported.

Caesium propano­ate monohydrate

Caesium propano­ate monohydrate is composed of two symmetry-independent Cs⁺ cations, which are situated on special position 4e, one symmetry-independent propano­ate mol­ecule in a general position and a pair of water mol­ecules also situated on special position 4e. Two pairs of these symmetry-independent cations, four propano­ate mol­ecules and two pairs of symmetry-independent water mol­ecules form a repeat unit, which gives rise to columns running along the c-axis direction. These columns are held together by inter­molecular O_w—H⋯O_p (w = water, p = propano­ate) hydrogen bonds of moderate strength, and other pairs of moderate intra­molecular hydrogen bonds reinforce the cohesion within the columnar unit.

Syntheses and crystal structures of the anhydride 4-oxa­tetra­cyclo­[5.3.2.0^2,6.0^8,10]dodec-11-ene-3,5-dione and the related imide 4-(4-bromo­phen­yl)-4-aza­tetra­cyclo­[5.3.2.0^2,6.0^8,10]dodec-11-ene-3,5-dione

The Diels–Alder cyclo­addition of cyclo­hepta­triene and maleic anhydride produces the title carb­oxy­lic anhydride; reaction of this anhydride with 4-bromo­phenyl­aniline forms the corresponding tetra­cyclic imide. The anhydride features C—H⋯O hydrogen bonds in the solid state, while the imide also features C—H⋯O hydrogen bonds as well as C—H⋯π and lone pair–π inter­actions.

Hexa­aqua­nickel(II) bis­[tri­aqua-μ₃-oxalato-di-μ-oxalato-bariumchromate(III)] tetra­hydrate

The structure of the title compound is made up of corrugated anionic layers of formula [BaCr(C₂O₄)₃(H₂O)₃]_n^n– that leave voids accommodating the charge-compensating cations, [Ni(H₂O)₆]²⁺ (point group symmetry ), as well as the water mol­ecules of crystallization.

Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-2-{[(3-chloro-4-methyl­phen­yl)imino]­meth­yl}-4-methyl­phenol

In the title Schiff base compound, the hy­droxy group forms a intra­molecular hydrogen bond to the imine N atom generating an S(6) ring motif. The 3-chloro­benzene ring is inclined to the phenol ring by 9.38 (11)°. The configuration about the C=N bond is E.

Crystal structure, Hirshfeld surface analysis and DFT studies of 4-methyl-2-({[4-(tri­fluoro­meth­yl)phen­yl]imino}­meth­yl)phenol

The title compound, C₁₅H₁₂F₃NO, crystallizes with a single mol­ecule in the asymmetric unit. The phenol ring makes a dihedral angle of 44.77 (3)° with the benzene ring of the tri­fluoro­methyl group. In the crystal, mol­ecules are linked by C—H⋯O inter­actions, forming polymeric chain along the b-axis direction.

DL-Piperidinium-2-carboxyl­ate bis­(hydrogen peroxide): unusual hydrogen-bonded peroxide chains

The title compound, C₆H₁₁NO₂·2H₂O₂, is the richest (by molar ratio) in hydrogen peroxide among the peroxosolvates of aliphatic α-amino acids. Unusually for aliphatic α-amino acid peroxosolvates, the H₂O₂ mol­ecules are linked, forming infinite hydrogen-bonded hydro­peroxo chains running along the c-axis direction.

Structural diversity in copper(I) iodide complexes with 6-thioxopiperidin-2-one, piperidine-2,6-di­thione and isoindoline-1,3-di­thione ligands

Five copper(I) iodide coordination compounds were synthesized and characterized by single-crystal X-ray diffraction measurements; the resulting structures display a diverse array of structural features.

Crystal structure of an ordered [WOF₅]⁻ salt: (1,10-phen-H)[WOF₅] (1,10-phen = 1,10-phenanthroline)

The crystal of structure of (1,10-phen-H)[WOF₅], a rare example of a [WOF₅]⁻ salt in which the oxygen and fluorine atoms are ordered, is reported.

Di­aqua­bis­{μ-1,5-bis­[(pyridin-2-yl)methyl­idene]carbonohydrazide(1–)}di-μ-chlorido-tetra­chlorido­tetra­zinc(II)

A symmetrical dicarbonohydrazide was used to synthesize a centrosymmetric tetra­nuclear zinc(II) complex in which two of the zinc cations are penta­coordinated and the other two are hexa­coordinated.

Crystal structure of zwitterionic 3,3′-[1,1′-(butane-1,4-di­yl)bis­(1H-imidazol-3-ium-3,1-di­yl)]bis­(propane-1-sulfonate) dihydrate

A known N-heterocyclic carbene precursor, zwitterionic 3,3′-[1,1′-(butane-1,4-di­yl)bis­(1H-imidazol-3-ium-3,1-di­yl)]bis­(propane-1-sulfonate) crystallized as its dihydrate and was characterized by single-crystal X-ray diffraction, revealing point group symmetry for the zwitterionic mol­ecule.

Quaternary tryptammonium salts: N,N-di­methyl-N-n-propyl­tryptammonium (DMPT) iodide and N-allyl-N,N-di­methyl­tryptammonium (DMALT) iodide

The solid-state structures of two quaternary tryptammonium salts, N,N-dimethyl-N-n-propyl­tryptammonium (DMPT) iodide and N-allyl-N,N-di­methyl­tryptammonium (DMALT) iodide are reported.

Synthesis, crystal structures and Hirshfeld surface analysis of 1,4-di­benzyl-6-methyl-1,4-di­hydro­quinoxaline-2,3-dione

In the title quinoxaline mol­ecule, the dihedral angle angle between the benzene rings is 72.54 (15)°. In the crystal, mol­ecules are connected into chains extending parallel to (10) by weak C—H⋯O hydrogen bonds.

Crystal structure and Hirshfeld surface analysis of phen­yl(5,7,8a-tri­phenyl-1,2,3,7,8,8a-hexa­hydro­imidazo[1,2-a]pyridin-6-yl)methanone with an unknown solvent

The crystal exhibits weak intra­molecular π–π inter­actions between the phenyl rings. In the crystal, mol­ecules are linked via pairs of C—H⋯ O, forming inversion dimers. The dimers are further linked by pairs of C—H⋯π inter­actions, forming infinite chains along the c-axis direction.

Synthesis, crystal structure and charge-distribution validation of a new alluaudite-type phosphate, Na_2.22Mn_0.87In_1.68(PO₄)₃

The title compound crystallizes in the alluaudite structure type. Its three-dimensional framework includes channels in which partially occupied sodium cations are situated.

Crystal structure of bis­(tetra­methyl­thio­urea-κS)bis­(thio­cyanato-κN)cobalt(II)

The title compound consists of discrete complexes with the composition Co(NCS)₂(tetra­methyl­thio­urea)₂, in which the Co^II cations are tetra­hedrally coordinated by two N-bonded thio­cyanate anions and two tetra­methyl­thio­urea ligands. These complexes are linked by inter­molecular C—H⋯S hydrogen bonds into layers that are parallel to the ab plane.

Crystal structures of two dysprosium–aluminium–sodium [3.3.1] metallacryptates that form two-dimensional sheets

The two [3.3.1] metallacryptate complexes [DyAl₆Na₅(OAc)(Hshi)₂(shi)₇(DMF)₈]·H₂O·4DMF, 1, and [DyAl₆Na₅(OAc)(Hshi)₂(shi)₇(DMF)_8.5]₂·6.335DMF, 2, where shi³⁻ is salicyl­hydroximate and DMF is N,N-di­methyl­formamide, both consist of an aluminium-based metallacryptand. In 1 and 2, the metallacryptand encapsulates a dysprosium(III) ion in the central cavity, and the resulting metallacryptates are connected to each other to generate a two-dimensional sheet.

Crystal structure and Hirshfeld surface analysis of 2,6-di­iodo-4-nitro­toluene and 2,4,6-tri­bromo­toluene

The crystal structures of DIN and TBT were determined by X-ray diffraction at 150 K. In the crystal of DINT, mol­ecules are linked via short N—O⋯I contacts, forming chains along [100]. In TBT, mol­ecules are linked by C—H⋯Br hydrogen bonds, forming chains along [010].

Crystal structure of bis­(5-bromo-1,10-phenanthroline-κ²N,N′)bis­[di­hydro­bis­(pyrazol-1-yl)borato-κ²N²,N^2′]iron(II) toluene disolvate

Each of the two unique metal complex mol­ecules in the title compound shows a distorted N₆ coordination set defined by three pairs of chelating ligands.

Crystal structure of 1-ferrocenyl-2-(4-nitro­phen­yl)ethyne

The title ferrocene derivative including an alkyne and a para-nitro­phenyl substitution crystallizes in the P2₁/n space group. In the ferrocene unit, the penta­dienyl (Cps) rings are in an eclipsed conformation. Strong inter­molecular π–π-stacking, CH(Cp)—C(Cp), and O(p-nitro­phen­yl)—HC(Cp) inter­actions consolidate the crystal structure.