Crystal structure, Hirshfeld surface analysis and DFT study of 2,2′′-({[(1E,1′E)-(diselanedi­yl)bis­(2,1-phenyl­ene)]bis­(methane­ylyl­idene)}bis­(aza­neylyl­idene))bis­[3′,6′-bis­(di­ethyl­amino)-4a',9a'-di­hydro­spiro­[isoindoline-1,9′-xanthen]-3-one]

The X-ray crystal and mol­ecular structures, DFT study and Hirshfeld surface analysis of a novel spiro­bicyclic diselenide are reported.

Crystal structure and Hirshfeld surface analysis of 6-((E)-2-{4-[2-(4-chloro­phen­yl)-2-oxoeth­oxy]phen­yl}ethen­yl)-4,5-di­hydro­pyridazin-3(2H)-one

The pyridazine ring in the mol­ecule of the title compound adopts a screw-boat conformation. The whole mol­ecule is flattened, the dihedral angles subtended by the least-suares plane of the central aromatic ring with those of the terminal benzene and pyridazine rings being 15.18 (19) and 11.23 (19)°, respectively. In the crystal, the mol­ecules are linked by pairs of N—H⋯O bonds into centrosymmetric dimers and by C—H⋯π contacts into columns.

Crystal structure and Hirshfeld surface analysis of 2,2,2-tri­fluoro-1-(7-methyl­imidazo[1,2-a]pyridin-3-yl)ethan-1-one

In the crystal, the mol­ecules are linked by C—H⋯N and C—H⋯O hydrogen bonds into strips, which are connected by F⋯F contacts into layers.

Crystal structure of a dicationic Pd^II dimer containing a 2-[(diiso­propylphosphanyl)methyl]quinoline-8-thiolate pincer ligand

A dicationic Pd^II dimer containing a [2-(methyl­enphosphan­yl)-8-thiol­ate­quinoline] pincer ligand was isolated and its crystal structure determined.

Crystal structures and Hirshfeld surface analyses of bis­(4,5-di­hydro­furan-2-yl)di­methyl­silane and (4,5-di­hydro­furan-2-yl)(meth­yl)di­phenyl­silane

The mol­ecular and crystal structures of two di­hydro­furylsilanes are reported. A Hirshfeld surface analysis was performed to investigate the inter­molecular inter­actions.

Crystal structure and Hirshfeld surface analysis of 3-(hy­droxy­meth­yl)-3-methyl-2,6-di­phenyl­piperidin-4-one

3-(Hy­droxy­meth­yl)-3-methyl-2,6-di­phenyl­piperidin-4-one was synthesized by condensing 4-hy­droxy-3-methyl-2-butanone with the benzaldehyde and ammonium acetate. In the crystal, the mol­ecules are linked by O—H⋯O and C—H⋯O hydrogen bonds into double ribbons.

(R)-Baclofen [(R)-4-amino-3-(4-chloro­phen­yl)butanoic acid]

The first single-crystal XRD-based structure of enanti­opure (R)-baclofen, a commonly used spasmolytic drug, without any co-crystallized mol­ecules is reported in this article.

Crystal structure of N,N,N′,N′-tetra­methyl­ethane­diamine

N,N,N′,N′-tetra­methyl­ethanedi­amine, C₆H₁₆N₂, crystallizes in the monoclinic crystal system in the space group P2₁/c. For the investigation of the conformation, quantum chemical methods were used and for inter­molecular inter­actions, a Hirshfeld surface analysis was performed.

Crystal structure of a trigonal polymorph of aqua­dioxidobis(pentane-2,4-dionato-κ²O,O′)uranium(VI)

[UO₂(acac)₂(H₂O)] is constructed from one uran­yl(VI) unit, two monoanionic acetyl­acetonate (acac) ligands and one aqua ligand. The U atom exhibits a UO₇ distorted penta­gonal–bipyramidal coordination geometry; four O atoms from two chelating bidentate acac ligands and one O atom of a aquo ligand (O_w) form the equatorial plane while two uran­yl(VI) O atoms are located at the axial positions.

Bis(η⁵-cyclo­penta­dien­yl)(2-{[(2-meth­oxy­phen­yl)imino]­meth­yl}phenolato-κ³O,N,O′)terbium

The air- and moisture-sensitive title compound was synthesized from tris­(cyclo­penta­dien­yl)(tetra­hydro­furan)­terbium and 2-{[(2-meth­oxy­phen­yl)imino]­meth­yl}phenol. Each Tb atom is coordinated by two cyclo­penta­dienyl ligands in an η⁵-coordination mode and by one N and two O atoms of the organic ligand in a tridentate κ³O,N,O′-mode.

Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-N-phenyl-3,4-di­hydro­quinazoline-2-carbo­thio­amide

The crystal structure of the title compound comprises two independent mol­ecules that mainly differ in the orientation of the phenyl ring to the rest of the mol­ecule.

Synthesis and crystal structure of (E)-2-benzyl-1,3-di­phenyl­iso­thio­uronium iodide

The title compound, a salt form of (E)-2-benzyl-1,3-di­phenyl­iso­thio­uronium iodide, was prepared by the reaction of 1,3-di­phenyl­thio­urea and benzyl iodide. In the crystal, N—H⋯I hydrogen bonds link the components into [100] chains.

Synthesis and crystal structures of three Schiff bases derived from 3-formyl­acetyl­acetone and o-, m- and p-amino­benzoic acid

The condensation products of the o-, m- and p- isomers of amino­benzoic acid and 3-formyl­aceylacetone were synthesized and structurally characterized. As a result of the different substitution patterns, their crystal structures are governed by different types of hydrogen-bonding motifs.

Crystal structures of two novel iron isocyanides from the reaction of 2,6-di­methyl­phenyl isocyanide, CNXyl, with bis­(anthracene)ferrate(−1)

Three crystal structures from the reaction of 2,6-di­methyl­phenyl isocyanide with bis­(anthracene)ferrate(−1) are presented.

Crystal structure of di­ethano­lbis(thio­cyanato)­bis­(urotropine)cobalt(II) and tetra­ethano­lbis(thio­cyanato)­cobalt(II)–urotropine (1/2)

The crystal structure of both compounds consists of discrete complexes with terminal N-bonded thio­cyanate anions in which the Co cations are sixfold coordinated within slightly distorted octa­hedra, which are linked by inter­molecular hydrogen bonding, in one compound via additional urotropine solvate mol­ecules, into three-dimensional networks.

Synthesis, crystal structure and thermal properties of bis­(1,3-di­cyclo­hexyl­thio­urea-κS)bis­(iso­thiocyanato-κN)cobalt(II)

The crystal structure of the title compound consists of discrete tetra­hedral complexes, which are linked by inter­molecular N—H⋯S and C—H⋯S hydrogen bonding into chains.

Redetermination of the crystal structures of rare-earth trirhodium diboride RERh₃B₂ (RE = Pr, Nd and Sm) from single-crystal X-ray data

The short RE⋯RE inter­atomic distance is a common structural feature of rare-earth trirhodium diborides RERh₃B₂ (Pr, Nd, and Sm). The crystal-structure redeterminations using single-crystal X-ray data revealed that the displacement ellipsoids of Rh and RE atoms elongated along the c axis are attributed to the unusually short RE⋯RE inter­atomic distances. Moreover, the anisotropic ellipsoids of Rh and RE could be associated with the appearance of disordered La_1–xRh₃B₂-type and/or Nd_1–xRh_xRh₃B₂-type structures.

Synthesis, crystal structure and Hirshfeld surface analysis of 2-(perfluoro­phen­yl)acetamide in comparison with some related compounds

The title compound was synthesized by a new method at the inter­phase of aqueous solutions of LiOH and penta­fluoro­phenyl­aceto­nitrile. In the crystal, hydrogen bonds and π–halogen inter­actions connect the mol­ecules into double layers. The Hirshfeld surfaces of analogues of the title compound were compared and the effect of perfluorination on the crystal packing was shown.

Crystal structure and Hirshfeld surface analysis of 6,6′-((1E,1′E)-{[1,4-phenyl­enebis(methyl­ene)]bis­(aza­nylyl­idene)}bis­(methane­ylyl­idene))bis­(2-meth­oxy­phenol)

The title compound is a Schiff base that exists in the phenol–imine tautomeric form. The mol­ecular structure is stabilized by an O—H⋯N hydrogen bond, forming an S(6) ring motif.

Crystal structure and mol­ecular docking study of di­ethyl 2,2′-({[(1E,1′E)-(hydrazine-1,2-diyl­idene)bis­(methanylyl­idene)]bis­(4,1-phenyl­ene)}bis­(­oxy))di­acetate

The title Schiff base adopts an E configuration. The mol­ecular structure is stabilized by an C—H⋯O and C—H⋯N hydrogen bonds.

Synthesis and structure of a new bulky bis­(alkoxide) ligand on a terphenyl platform

A new potentially chelating bulky bis­(alkoxide) exhibits anti conformation of the O-atom donors in the solid state and does not form transition-metal complexes.

anti-1-(Benzyl­amino)­glyoxime. Corrigendum

Corrigendum to Acta Cryst. (2004), E60, o515–o516.