Crystal structure and Hirshfeld surface analysis of di­ethyl 2-[4-(4-fluoro­phen­yl)-2-methyl-4-oxobutan-2-yl]malonate

The title compound was synthesized by reacting diethyl malonate with 1-(4-fluoro­phen­yl)-3-methyl­but-2-en-1-one. In the crystal, the mol­ecules are joined by C—H⋯O contacts into infinite chains along the b-axis direction with a C(6) graph-set motif.

Synthesis of FeN₄ at 180 GPa and its crystal structure from a submicron-sized grain

The refined crystal structure model of iron tetra­nitride, FeN₄, at 180 GPa is similar to that at 135 GPa but shows improved structural parameters in terms of bond lengths and angles.

Crystal structure of (η⁴-cyclo­octa­diene)(3,3′-dimesityl-1,1′-methyl­enediimidazoline-2,2′-diyl­idene)nickel(0) tetra­hydro­furan monosolvate

The complex at 100 K has monoclinic (P2₁/c) symmetry and a distorted tetra­hedral geometry around the nickel center, with the cyclo­octa­diene ligand coordinated in a κ²,η² fashion. The bidentate NHC ligand is not planar, with a C(carbene)—Ni—C(carbene) angle of 91.51 (12)°, resulting in the mesityl groups being on the same side of the cyclo­octa­diene (COD) ligand.

IMDAV reaction between phenyl­maleic anhydride and thien­yl(fur­yl)allyl­amines: synthesis and mol­ecular structure of (3aSR,4RS,4aRS,7aSR)-5-oxothieno- and (3aSR,4SR,4aRS,7aSR)-5-oxofuro[2,3-f]iso­indole-4-carb­oxy­lic acids

To establish the scope and limitations of the IMDAV reaction by elucidation of its regio- and stereoselectivity, the products of the reaction between phenyl­maleic anhydride and thien­yl(fur­yl)allyl­amines were studied by X-ray diffraction

Structures of substituted pyridine N-oxide with manganese(II) acetate

The synthesis and structures of three coordination polymers composed of manganese(II) acetate and pyridine N-oxide complexes are reported. The pyridine N-oxide, 2-methyl­pyridine N-oxide, and 4-methyl­pyridine N-oxide complexes form different networks owing to the substituent group effects.

Template or ligand? Different structural behaviours of aromatic amines in combination with zinco­phosphite networks

The solution-mediated syntheses and crystal structures of catena-poly[bis­(2-amino-3-hy­droxy­pyridinium) [zinc-di-μ-phospho­nato] dihydrate], (I), and poly[(benzene-1,2-di­amine)(μ₅-phospho­nato)zinc], [Zn(HPO₃)(C₆H₈N₂)]_n, (II) are described. The extended structure of (I) features [010] anionic chains of vertex-sharing ZnO₄ tetra­hedra and HPO₃ pseudopyramids while that of of (II) features a direct Zn—N bond to the neutral 1,2-di­amino­benzene species as part of ZnO₃N tetra­hedra as well as HPO₃ pseudopyramids.

Crystal structure of ethyl 4-[4-(di­methyl­amino)­phen­yl]-2,7,7-tri­methyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate

In the title racemic compound, the 1,4-di­hydro­pyridine (1,4-DHP) ring adopts a flat-boat conformation, which is bis­ected by the plane of the pseudo-axial aryl ring, while the cyclo­hexa­none ring adopts an envelope conformation. In the crystal, mol­ecules are linked via N—H⋯O and C—H⋯O hydrogen bonds, forming layers parallel to (10).

Crystal structure of (E)-3-[(2,6-di­methyl­phen­yl)diazen­yl]-7-methyl-1H-indazole

The title compound is composed of a benzene ring linked to an indazole unit by an N=N bond and has high planarity. The diazenyl group adopts a trans (E) conformation.

Crystal structure of 3,6-dihy­droxy-4,5-di­methyl­benzene-1,2-dicarbaldehyde

The planar achiral title compound has C_2v symmetry and crystallizes in the chiral space group P2₁.

Crystal structure, spectroscopic characterization and DFT study of two new linear fused-ring chalcones

A structural comparative study between two chalcones was undertaken and some effects on geometrical parameters, such as planarity and dihedral angles, are described.

[Bis(2,6-diiso­propyl­phen­yl) phosphato-κO]pentakis­(methanol-κO)manganese bis­(2,6-diiso­propyl­phen­yl) phosphate methanol tris­olvate

The crystal structure of the complex [Mn{OOP(O-2,6-ⁱPr₂C₆H₃)₂}(CH₃OH)₅]⁺[OOP(O-2,6-ⁱPr₂C₆H₃)₂]⁻·(CH₃OH)₃ exhibits O—H⋯O bonds between the cations, anions and non-coordinating methanol mol­ecules, forming infinite one-dimensional associates. The complex demonstrates inhibition of thermal oxidation of polydi­methyl­siloxane.

Crystal structure of fac-{5-[(hexyl­aza­nium­yl)meth­yl]-2-(pyridin-2-yl)phenyl-κ²N,C¹}bis­[2-(pyridin-2-yl)phenyl-κ²N,C¹]iridium(III) chloride

The asymmetric unit of the title compound, fac-[Ir(C₁₁H₈N)₂(C₁₈H₂₄N₂)]Cl or fac-[Ir(ppy)₂(Hppy-NC₆)]Cl, contains two [Ir(ppy)₂(ppy-NC₆)](H⁺) cations, two Cl⁻ anions and a disordered solvent. In each complex mol­ecule, the Ir^III ion is coordinated by two C,N-bidentate 2-(pyridin-2-yl)phenyl ligands and one C,N-bidentate N-[4-(pyridin-2-yl)benz­yl]hexan-1-aminium ligand, leading to a distorted fac-octa­hedral coordination environment. In the crystal, the mol­ecules are linked by N—H⋯Cl, C—H⋯π and π–π inter­actions, forming a three-dimensional supra­molecular structure.

Crystal structure determination of rac-11′-(1-acetyl-1H-indazol-3-yl)-11′,11a′-di­hydro-10′H,17′H-spiro­[indene-2,18′-[5a,16b]methano­tri­indeno[1,2-b:1′,2′-d:2′′,1′′-g]oxocine]-1,3,10′,12′,17′(10a′H)-penta­one aceto­nitrile 1.5-solvate

The title mol­ecule contains a central eight-membered ring, which contains an enol–ester, from which five arms extend. The arms exhibit inter­molecular inter­actions within the crystal lattice between mol­ecules of the title compound and with co-crystallized aceto­nitrile solvent mol­ecules.

Crystal Structure of (E)-2-(3,3,3-tri­fluoro­prop-1-en-1-yl)aniline

The mol­ecule adopts an E configuration at the C=C double bond. The dihedral angle between the benzene ring and the prop-1-enyl group is 25.4 (3)°. In the crystal, mol­ecules are linked via N—H⋯F hydrogen bonds, forming inversion dimers which are linked into ribbons along the b axis by C—H⋯N hydrogen bonds. The ribbons are linked by N—H⋯π and C—H⋯π inter­actions, generating a three-dimensional network.

Crystal structure and Hirshfeld surface analysis of (E)-1-(3,5-di­chloro-2-hy­droxy­phen­yl)-3-(5-methyl­furan-2-yl)prop-2-en-1-one

The title chalcone derivative is almost planar, with a dihedral angle of 7.0 (2)° between the 3,5-di­chloro-2-hy­droxy­phenyl and 5-methyl­furan rings.

Crystal structure and Hirshfeld surface analysis of N,N′-bis­(2-nitro­phen­yl)glutaramide

The title bis-amide derivative was obtained by the reaction between glutaric acid chloride and 2-nitro­aniline. The two benzene rings are twisted by angles of 79.14 (7) and 19.02 (14)° in the two independent mol­ecules. In the crystal, amide–amide inter­actions link the mol­ecules into chains running along b-axis direction.

Crystal structure of (E)-2-[3-(tert-but­yl)-2-hy­droxy­benzyl­idene]-N-cyclo­hexyl­hydrazine-1-carbo­thio­amide

The title compound is composed of cyclo­hexane and benzene rings connected through a hydrazinecarbo­thio­amide moiety. In the crystal, the mol­ecules are connected by N—H⋯S hydrogen bonds.

Crystal structure and synthesis of 3-(1H-pyrrol-2-yl)-1-(thio­phen-2-yl)propanone

The mol­ecule is essentially planar with a maximum deviation of 0.085 Å from the mean plane through all non-H atoms. In the crystal, N—H⋯O hydrogen bonds involving the pyrrole amine and the ketone carbonyl O atoms link the mol­ecules into [100] ribbons which form offset stacks along the b axis.

The crystal structure of bis­{3,5-di­fluoro-2-[4-(2,4,6-tri­methyl­phen­yl)pyridin-2-yl]phen­yl}(picolinato)iridium(III) and its 4-tert-butyl­pyridin-2-yl analogue

The crystal structures of two blue-emitting iridium(III) cyclo­metallates were determined and related to the photophysical properties of the complexes.

Encapsulated di­chloro­ethane-mediated inter­locked supra­molecular polymeric assembly of A1/A2-di­hydroxy-oct­yloxy pillar[5]arene 1,2-di­chloro­ethane monosolvate

The structural and supra­molecular features of a dihy­droxy-functionalized oct­yloxy-pillararene are discussed. In the crystal, the encapsulated 1,2-di­chloro­ethane solvent is stabilized by C—H⋯π inter­actions and mediates the formation of an inter­locked supra­molecular polymer via C—H⋯Cl inter­actions.

Crystal structure and Hirshfeld surface analysis of 1,2-bis­(2′,6′-diisoprop­oxy-[2,3′-bipyridin]-6-yl)benzene

The title mol­ecule adopts a helical structure, in which two 2,3′-bipyridyl units are twisted up and down relative to the plane of the central benzene ring. Weak inter­molecular C—H⋯π inter­actions lead to formation of a two-dimensional supra­molecular network. Hirshfeld surface analysis indicates that the mol­ecular packing in the title compound is mainly dominated by inter­molecular H⋯H and H⋯C/C⋯H inter­actions.

Different classical hydrogen-bonding patterns in three salicylaldoxime derivatives, 2-HO-4-XC₆H₃C=NOH (X = Me, OH and MeO)

The crystal structures of three salicyaldoxime compounds are discussed together with Hirshfeld surface and fingerprint analyses.

Crystal structures of the solvent-free and ethanol disolvate forms of 4,4′-(diazenediyl)bis­(2,3,5,6-tetra­fluoro­benzoic acid) exemplifying self-stabilized azo­benzene cis-configurations

The synthesis and the crystal structure of cis-2,3,5,6,2′,3′,5′,6′-octa­fluoro-4,4′-azinodi­benzoic acid with and without residual ethanol are reported.

Crystal structures, DFT studies and UV–visible absorption spectra of two anthracenyl chalcone derivatives

In each structure, the anthracene ring system and pendant ring system are almost perpendicular to each other [dihedral angles = 75.57 (7) and 70.26 (10)°]. In the extended structures, weak N—H⋯O, C—H⋯O and C—H⋯π inter­actions influence the centrosymmetric crystal packing.

Crystal structure of meso-3,3′-(1,4-phenyl­ene)bis­(2-phenyl-2,3,5,6-tetra­hydro-4H-1,3-thia­zin-4-one)

The complete mol­ecule of the title phenyl­ene-bridged bis-heterocycle, a meso compound, is generated by a crystallographic centre of symmetry.

Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-4-bromo-N′-(4-meth­oxy­benzyl­idene)benzohydrazide

The title Schiff base compound displays an E configuration with respect to the C=N double bond. The benzene rings form a dihedral angle of 58.06 (9)°. In the crystal, the mol­ecules are linked by N—H⋯O and C—H⋯O hydrogen bonds into chains, which are further connected into a three-dimensional network by C—H⋯π inter­actions.

(NH₄)Ga(HAsO₄)₂ and TlAl(HAsO₄)₂ - two new RbFe(HPO₄)₂-type M⁺M³⁺ arsenates

The crystal structures of hydro­thermally synthesized (NH₄)Ga(HAsO₄)₂ and TlAl(HAsO₄)₂ were solved by single-crystal X-ray diffraction. They both crystallize in the common RbFe(HPO₄)₂ structure type (Rc).

Crystal structures of two thia­zolidinone derivatives bearing a tri­chloro­methyl substituent at the 2-position

The mol­ecular conformations of the racemic title mol­ecules are almost identical. Each crystal structure features a short C—H⋯O hydrogen bond arising from the chiral carbon atom, which generates monochiral chains, although the overall structures are centrosymmetric.

Crystal structure and Hirshfeld surface analysis of (E)-N-[(2-eth­oxy­naphthalen-1-yl)methyl­idene]-5,6,7,8-tetra­hydro­naphthalen-1-amine

The two ring systems are twisted by 51.40 (11)°. In the crystal, the mol­ecules are linked via C—H⋯π inter­actions, forming a three-dimensional framework.

Crystal structure and Hirshfeld surface analysis and of 2-ammoniumylmethyl-1H-benzimidazol-3-ium chloride monohydrate

In the crystal, the crystal packing is ordered via synergetic contributions from N—H⋯Cl, O—H⋯Cl and N—H⋯O hydrogen bonds, which together assemble the cations and anions into a three-dimensional framework.

Pyridine-3-carboxamide–telluric acid (1/1)

The title mol­ecules, pyridine-3-carboxamide and telluric acid, are inter­connected by conventional O—H⋯N, N—H⋯O and O—H⋯O hydrogen bonds of moderate strength as well as by π–π inter­actions between the pyridine rings.

Investigation of solid-state photochemical nitro–nitrito linkage isomerization: crystal structures of trans-bis­(ethyl­enedi­amine)(iso­thio­cyanato)­nitritocobalt(III) salts: thio­cyanate, chloride monohydrate, and perchlorate–thio­cyanate­(0.75/0.25)

The crystal structures of the title compounds have been studied to confirm that the solid-state photochemical nitro–nitrito linkage isomerization is restricted by the reaction cavity of the nitrite ion in the thio­cyanate salt.