Synthesis and crystal structure of the adduct between 2-pyridyl­selenyl chloride and isobutyro­nitrile

The reaction between 2-pyridyl­selenenyl chloride and isobutyro­nitrile results in the formation of the corresponding cationic pyridinium-fused 1,2,4-seleno­diazole, namely, 3-(propan-2-yl)-1,2,4-[1,2,4]selena­diazolo[4,5-a]pyridin-4-ylium chloride, C₉H₁₁N₂Se⁺·Cl⁻, in high yield (89%). The bifurcated Se⋯Cl⁻⋯H—Cl chalcogen-hydrogen-bonding inter­actions were analysed by DFT followed by a topological analysis of the electron-density distribution.

‘Young crystallographers’ rejuvenate crystallography in Germany

The Young Crystallographers were founded in 2013 within the German Crystallographic Association and have revitalized the field of crystallography by establishing collaboration and support among early career researchers, organizing educational events, and promoting scientific contributions on national and international stages.

Crystal structure, Hirshfeld surface analysis and DFT study of N-(2-nitro­phen­yl)male­imide

The title compound crystallizes in the monoclinic system (space group P2₁/n) with two mol­ecules in the asymmetric unit, which are linked by C—H⋯O hydrogen bonds. Hirshfeld surface analysis showed that the most significant contributions to the crystal packing are from H⋯O/O⋯H, H⋯C/C⋯H and H⋯H inter­actions. A DFT study was conducted using three different levels of theory.

Crystal structure and Hirshfeld surface analysis of (Z)-N-{chloro­[(4-ferrocenylphen­yl)imino]­meth­yl}-4-ferrocenylaniline N,N-di­methyl­formamide monosolvate

The mol­ecule of the title compound is twisted end to end so that the ferrocenyl groups are nearly perpendicular to one another. The central N/C/N unit is disordered. In the crystal, several C—H⋯π(ring) inter­actions lead to the formation of layers parallel to (010), which are connected by further C—H⋯π(ring) inter­actions.

Structural characterization of a new samarium–sodium heterometallic coordination polymer

The crystal structure is reported of a new heterometallic samarium compound comprised of alternating Sm^III and Na^I metal centers bridged by o-vanillin ligands to create a helical chain.

[4-(2-Amino­ethyl)morpholine-κ²N,N′]di­bromidocadmium(II): synthesis, crystal structure and Hirshfeld surface analysis

The title coordination compound was synthesized upon complexation of 4-(2-aminoethyl)morpholine and cadmium(II) bromide tetra­hydrate at 303 K. It crystallizes as a centrosymmetric dimer, with one cadmium atom, two bromine atoms and one N,N′-bidentate 4-(2-aminoethyl)morpholine ligand in the asymmetric unit.

Crystal structure of di­ethyl­ammonium dioxido{Z)-N-[(pyri­din-2-yl)car­bon­ylazan­idyl]pyri­dine-2-car­box­imid­ato}vana­date(1−) monohydrate

A new ionic dioxidovanadium(V) compound with an O,N,O donor ligand is reported. In the crystal, extensive hydrogen bonding is observed.

Syntheses, characterizations, crystal structures and Hirshfeld surface analyses of methyl 4-[4-(di­fluorometh­oxy)phen­yl]-2,7,7-tri­methyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate, iso­propyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,6,6-tri­methyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate and tert-butyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,6,6-tri­methyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate

In the crystal structure of methyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate (I), mol­ecules are linked by N—H⋯O and C—H⋯O inter­actions, forming a tri-periodic network, while mol­ecules of isopropyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate (II) and tert-butyl 4-[4-(di­fluoro­meth­oxy)phen­yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa­hydro­quinoline-3-carboxyl­ate (III) are linked by N—H⋯O, C—H⋯F and C—H⋯π inter­actions, forming layers parallel to (002).

Crystal structure of 4-(benzo[d]thia­zol-2-yl)-1,2-di­methyl-1H-pyrazol-3(2H)-one

The ring systems of 4-(benzo[d]thia­zol-2-yl)-1,2-dimethyl-1H-pyrazol-3(2H)-one are almost coplanar. In the three-dimensional packing, the carbonyl oxygen accepts four weak hydrogen bonds.

Omadacycline dihydrate, C₂₉H₄₀N₄O₇·2H₂O, from X-ray powder diffraction data

The crystal structure of omadacycline dihydrate has been solved and refined using synchrotron X-ray powder diffraction data.

Crystal structure of the sodium salt of mesotrione: a triketone herbicide

The crystal structure of the sodium salt of mesotrione [2-(4-methyl­sulfonyl-2-nitro­benzo­yl)cyclo­hexane-1,3-dione] is described. A one-dimensional polymer is formed by the coordination of all functional groups except the NO₂ group. The coordination number of the sodium atom in the compound is 5.

Crystal structure and Hirshfeld surface analysis of 3-phenyl-1-{3-[(3-phenyl­quinoxalin-2-yl)­oxy]prop­yl}-1,2-di­hydro­quinoxalin-2-one

In the title compound, the quinoxaline units are distinctly non-planar and twisted end-to-end. In the crystal, C—H⋯O and C—H⋯N hydrogen bonds link the mol­ecules into chains extending along the a-axis direction. The chains are linked through π-stacking inter­actions between inversion-related quinoxaline moieties.

Crystal structures of sulfonamide protected bicyclic guanidines: (S)-8-{[(tert-butyl­dimethyl­sil­yl)­oxy]meth­yl}-1-[(2,2,4,6,7-penta­methyl-2,3-di­hydro­benzo­furan-5-yl)sulfon­yl]-1,3,4,6,7,8-hexa­hydro-2H-pyrimido[1,2-a]pyrimidin-1-ium tri­fluoro­methane­sulfonate and (S)-8-(iodo­meth­yl)-1-tosyl-1,3,4,6,7,8-hexa­hydro-2H-pyrimido[1,2-a]pyrimidin-1-ium iodide

The crystal structures of two sulfonamide-protected bicyclic guanidine salts are reported. The structures feature intra­molecular N—H⋯O hydrogen bonding between the guanidinium group and the sulfonamide.

Synthesis, characterization, and crystal structure of 2-(2-azido­phen­yl)-3-oxo-3H-indole 1-oxide

An attempt to explore the reactivity of the nitro group in the presence of gold catalysis in comparison to the azide group yielded intriguing results. Surprisingly, only the nitro group exhibited reactivity, ultimately giving rise to the formation of the title isatogen.

Crystal structure of the tetra­ethyl­ammonium salt of the non-steroidal anti-inflammatory drug nimesulide (polymorph II)

The crystal structure of the tetra­ethyl­ammonium salt of the non-steroidal anti-inflammatory drug nimesulide (polymorph II), C₈H₂₀N⁺·C₁₃H₁₁N₂O₅S⁻, was determined using single-crystal X-ray diffraction. There are differences in the geometry of both the nimesulide anion and the tetra­ethyl­ammonium cation in polymorphs I and II of the title compound.

Synthesis and crystal structures of bis­[1-oxopyridin-2-olato(1−)]bis­(penta­fluoro­phen­yl)silicon(IV)–tetra­hydro­furan–pentane (2/1/1), bis­[1-oxopyridin-2-olato(1−)]bis­(p-tol­yl)silicon(IV), and dimesitylbis[1-oxopyridin-2-olato(1−)]silicon(IV)

Three hexa­coordinated bis­(ar­yl)silicon(IV) complexes of 1-oxopyridin-2-one (OPO) are reported, each of which exhibit C/N site disorder in their pyridine rings. In (C₆F₅)₂Si(OPO)₂, the equal disorder ratios and solution NMR characterization together indicate the presence of a single totally asymmetric ON-trans-OC isomer. Unequal disorder ratios in p-tol­yl₂Si(OPO)₂ and in mesit­yl₂Si(OPO)₂ indicate the presence of up to three isomers.

Crystal structure and Hirshfeld surface analysis of 4-oxo-3-phenyl-2-sulfanyl­idene-5-(thio­phen-2-yl)-3,4,7,8,9,10-hexa­hydro-2H-pyrido[1,6-a:2,3-d′]di­pyrimidine-6-carbo­nitrile

In the title compound, mol­ecular pairs are linked by N—H⋯N hydrogen bonds along the c-axis direction and C—H⋯S and C—H⋯O hydrogen bonds along the b-axis direction, with (12) and (16) motifs, respectively, thus forming layers parallel to the (10) plane. In addition, C=S⋯π and C≡N⋯π inter­actions between the layers ensure crystal cohesion.

Crystal structure and characterization of a new one-dimensional copper(II) coordination polymer containing a 4-amino­benzoic acid ligand

A new coordination polymer based on Cu^II and 4-amino­benzoic acid is isolated and characterized using single-crystal X-ray diffraction, FTIR and fluorescence spectroscopy, and thermal analysis.

Crystal structure of tetra­kis­(μ-2-hy­droxy-3,5-di­isoprop­ylbenzoato)bis­[(di­methyl sulfoxide)copper(II)]

A solution of 2-hy­droxy-3,5-bis­(1-methyl­eth­yl)benzoic acid copper(II) hydrate (C₂₆H₃₄CuO₆·xH₂O), also known as copper(II) 3,5-diiso­propyl­salicylate hydrate, in dimethyl sulfoxide (DMSO) affords crystals of tetra­kis-3,5-diiso­propyl­salicylatobis-di­methyl­sulfoxido­dicopper(II), [Cu(II)₂(3,5-DIPS)₄(DMSO)₂], upon evaporation. The structure has an empirical formula of [Cu₂(C₁₃H₁₇O₃)₄(C₂H₆OS)₂] and consists of a centrosymmetric binuclear copper complex surrounded by four 3,5-diiso­propyl­salicylate ligands. Each copper atom is attached to four oxygen atoms in an almost square-planar fashion, with the addition of a DMSO ligand in an apical position leading to a square-pyramidal arrangement.

Crystal structure of 1-{4-[bis­(4-methyl­phen­yl)amino]­phen­yl}ethene-1,2,2-tricarbo­nitrile

The title compound crystallizes in the centrosymmetric ortho­rhom­bic space group Pbca, with 8 mol­ecules in the unit cell. The main feature noticeable in the structure is the impact of the tri­cyano­vinyl (TCV) group in forcing partial planarity of the portion of the mol­ecule carrying the TCV group and directing the mol­ecular packing in the solid state, resulting in the formation of π-stacks of dimers within the unit cell.