Synthesis and crystal structure of bis­[(1E,6E)-1,7-bis­(4-acet­yloxy-3-meth­oxy­phen­yl)hepta-1,6-diene-3,5-dionato(1−)-κ²O,O′](methanol)dioxidouranium(VI) toluene monosolvate

The first uranium–curcuminoid complex, [U(C₂₅H₂₃O₈)₂O₂(CH₃OH)]·C₆H₅CH₃, features a uran­yl(VI) center coordinated by two monoanionic bidentate 4,4′-di­acetyl­curcuminato ligands and one methanol mol­ecule. The uranium atom adopts a distorted penta­gonal–bipyramidal coordination geometry, with four O atoms from the β-diketonate moieties and one O atom from the methanol ligand defining the equatorial plane, while the two uranyl O atoms occupy the axial positions.

Two (methyl­sulfan­yl)benzyl-derivatized palladium–N-heterocyclic carbene complexes – same formula type but not isotypic

The two palladium–N-heterocyclic carbene (Pd–NHC) title complexes have the same formula type but crystallize in different space-group types, viz. the PdCl₂ complex in P1 with Z = 4 and two mol­ecules in the asymmetric unit, and the PdBr₂ complex in C2/c with Z = 8 and one mol­ecule in the asymmetric unit.

Synthesis, crystal structure and Hirshfeld surface analysis of phenyl­methanaminium 2-oxo-2H-chromene-3-carboxyl­ate

The title salt, C₇H₁₀N⁺·C₁₀H₄O⁻, crystallizes in the triclinic space group P1 with Z = 2. The structure of the 1:1 co-crystal formed between 2-oxo-2H-chromene-3-carb­oxy­lic acid and benzyl­amine features an N—H⋯O hydrogen bond. A Hirshfeld surface analysis, anti­bacterial studies and inter­molecular inter­action energies within the crystal structure are reported.

Synthesis and structure of 3-(14H-dibenzo[a,j]xanthen-14-yl)phenyl nicotinate

In the title compound, the dihedral angle between the naphthalene units is 10.85 (4)° and the pyran ring adopts a shallow boat conformation. In the crystal, C—H⋯N and C—H⋯O hydrogen bonds link the mol­ecules, enclosing R²₂(16) ring motifs.

Synthesis, crystal structure and thermal properties of di­aqua­bis­(4-cyano­pyridine)­dithio­cyanato­nickel(II)

In the crystal structure of the title compound, the nickel cations are octa­hedrally coordinated by two terminal N-bonding thio­cyanate anions, two 4-cyano­pyridine ligands and two water mol­ecules into discrete complexes that are linked by O—H⋯S hydrogen bonds into layers. These layers are further connected into a three-dimensional network by weak C—H⋯N inter­actions.

Synthesis, crystal structure and Hirshfeld surface analysis of 3,3′-[ethane-1,2-diylbis(sulfanedi­yl)]bis­(1H-1,2,4-triazol-5-amine)

The mol­ecular and crystal structure of the 3,3′-[ethane-1,2-diylbis(sulfanedi­yl)]bis­(1H-1,2,4-triazol-5-amine) were studied and Hirshfeld surfaces and fingerprint plots were generated to investigate the various inter­molecular inter­actions.

Synthesis and structure of (Z)-8-methyl-2-(8-methyl-2,3,4,9-tetra­hydro­carbazol-1-yl­idene)-2,3,4,9-tetra­hydro­carbazol-1-one

In the title compound, the dihedral angle between the indole fused ring units is 36.37 (5)° and an intra­molecular N—H⋯O hydrogen bond closes an S(7) ring. In the extended structure, inversion dimers linked by pairwise N—H⋯O hydrogen bonds generate an R²₂(10) loop. Secondary C—H⋯π contacts consolidate the packing and a π–π stacking inter­action is also observed.

An analogue of indapamide: crystal structure and Hirshfeld surface analysis of 3-chloro-4-(N,N-diethynylsulfamo­yl)-N-(2-meth­ylindolin-1-yl)benzamide

The title mol­ecule adopts a shallow cup-shaped conformation with the chloro­benzamide portion as the bottom. In the crystal, helical chains along the a-axis direction are formed by N—H⋯O hydrogen bonds reinforced by C—H⋯π(ring) and weak π-stacking inter­actions. A Hirshfeld surface analysis was performed.

Synthesis, crystal structure and Hirshfeld surface analysis of 4-(3-hy­droxy-6-meth­oxy-4-oxo-4H-chromen-2-yl)benzaldehyde

The asymmetric unit of the title compound contains one crystallographically independent mol­ecule featuring a chromenone fragment with hy­droxy and meth­oxy substituents and a benzaldehyde group. Intra­molecular O—H⋯O, C—H⋯O hydrogen bonds are observed. In the crystal, mol­ecules are linked by O—H⋯O inter­molecular bonds, forming chains along [201].

Synthesis and structure of tetra­aqua­bis­(di­methyl ether)magnesium(II) dibromide di­methyl ether disolvate

Unlike typical hexa­hydrates, the title compound, [Mg(C₂H₆O)₂(H₂O)₄]Br₂·2C₂H₆O or [Mg(H₂O)₄(DME)₂]Br₂·DME₂ (DME = dimethyl ether, C₂H₆O), is a water-poor magnesium(II) complex. The central magnesium cation (site symmetry 1) is coordinated by four water mol­ecules and two mol­ecules of dimethyl ether and adopts a slightly elongated trans-octa­hedral coordination geometry. The water mol­ecules are linked to outer-sphere bromide anions and additional dimethyl ether mol­ecules via O—H⋯Br and O—H⋯O hydrogen bonds. Due to the volatility of dimethyl ether, the presence of coordinating and non-coordinating mol­ecules of this ether makes this solid state structure presented here particularly inter­esting.

Heterobimetallic Cu–Ln complexes with sulfonyl­amido­phosphate and Schiff base ligands: synthesis and structure

A strategy of combining a Cu²⁺–Schiff base unit with a sulfonyl­amido­phosphate co-ligand and lanthanide(III) nitrate enabled the formation of two new heterobimetallic 3d–4f complexes. Structural analysis of the Cu²⁺–Ce³⁺ and Cu²⁺–Gd³⁺ compounds reveals distinct coordination modes of the sulfonyl­amido­phosphate and NO₃⁻ ligands and a geometry-dependent rearrangement of the bridging fragments. These findings suggest that steric effects, together with subtle differences in metal–ligand inter­actions, govern the assembly of Cu²⁺–Ln³⁺ units and influence structural parameters relevant to 3d–4f exchange pathways.

Mol­ecular and crystal structure of (1R,3R,4S,7R)-3-bromo-7-(bromo­meth­yl)-1,7-di­methyl-3-nitro­bicyclo­[2.2.1]heptan-2-one

The absolute configurations of the four chiral centres of the title compound, a new camphor derivative, have been determined. Weak inter­molecular inter­actions consolidate the crystal packing.

Nirmatrelvir methyl tert-butyl ether solvate

The structure of nirmatrelvir MTBE solvate has monoclinic (P2₁) symmetry. The asymmetric unit contains one nirmatrelvir mol­ecule and one methyl tert-butyl ether mol­ecule. The extended structure consists of N—H⋯O hydrogen bonds that create [010] chains.

Synthesis and structure of (3aRS,10SR,10aSR)-2-(4-chloro­phen­yl)-5-[(4-methyl­phen­yl)sulfon­yl]-1-oxo-1,2,3,3a,4,5,10,10a-octa­hydro­pyrrolo­[3,4-b]carbazole-10-carb­oxy­lic acid with an unknown solvent

The title compound crystallizes with two independent mol­ecules in the asymmetric unit. In the extended structure, O—H⋯O hydrogen bonds and C—H⋯O and C—H⋯Cl inter­actions link the mol­ecules to form a three-dimensional network. Furthermore, C—H⋯π inter­actions are also observed.

Synthesis and crystal structure of 1-{N′-[(4-chloro­benzene)­sulfon­yl]carbamimido­yl}-3-phenyl­thio­urea di­methyl sulfoxide monosolvate

There are two formula units of the title compound, C₁₄H₁₃ClN₄O₂S₂·C₂H₆OS, in the asymmetric unit. Both main mol­ecules are closely similar except for minor differences in the orientations of the aromatic rings. The bond angles at the nitro­gen atoms of the SC—NH—C_guanidine moiety are ca 130°. There are several intra- and inter­molecular hydrogen bonds; the latter link the residues to form a ribbon parallel to the b axis.

Synthesis and structure of 4-[(2,3,4,5,6-pentafluoro­phen­oxy)carbon­yl]phenyl 4-(dodec­yloxy)benzoate

The title mol­ecule was synthesized by an acid–phenol coupling reaction. A Hirshfeld surface analysis was performed to qu­antify the inter­molecular inter­actions in the crystal.

A serendipitous product of the reaction of famotidine with copper(II)

The reaction of copper(II) chloride with famotidine in aqueous solution at 333 K gave the title compound, which features coordination of the thio­propanoic acid derivative obtained in the acid-catalyzed in situ hydrolysis of famotidine.

Crystal structure, Hirshfeld surface analysis of 2-(eth­oxy­carbon­yl)quinolinium tetra­chlorido(quinoline-2-carboxyl­ato-κ²N,O)stannate(IV) monohydrate

The asymmetric unit of the title hydrated complex salt, (C₁₂H₁₂NO₂)[Sn(C₁₀H₆NO₂)Cl₄]·H₂O, consists of one 2-(eth­oxy­carbon­yl)quinolinium cation, one tetra­chlorido­(quinolinium-2-carboxyl­ato)stannate(IV) anion and one water mol­ecule. The compound was obtained by reaction of quinaldic acid with tin(II) chloride dihydrate in ethanol.

Crystal structure and Hirshfeld surface analysis of 10-(3-benzyl­thio­phen-2-yl)-5,5-di­fluoro-5H-4λ⁴,5λ⁴-di­pyrrolo­[1,2-c:2′,1′-f][1,3,2]di­aza­borinine

In the crystal, the C—H⋯F inter­actions between mol­ecules form layers parallel to the (101) plane. Additionally, the mol­ecules also form layers parallel to the (101) plane through C—H⋯π inter­actions.

Crystal and mol­ecular structures of datiscetin and its monohydrate isolated from Datisca cannabina L.

The crystal structure of datiscetin, isolated from the ethyl acetate fraction of Datisca cannabina L., and its monohydrate were determined by single-crystal X-ray diffraction analysis.

Synthesis, crystal structure and Hirshfeld surface analysis of 2-oxo-N-(pyridin-4-yl)-2H-chromene-3-carboxamide

In the crystal of the title compound, the mol­ecules are linked via C—H⋯O hydrogen bonds, giving rise to centrosymmetric inversion dimers. On one side of the mol­ecule, C—H⋯O inter­actions generate R²₂(16)ring motifs, while on the opposite side, C—H⋯O hydrogen bonds form R²₂(14) ring motifs.

Crystal structure and Hirshfeld surface analysis of N-(1H-benzo[d]imidazol-2-yl)acetamide

The crystal structure of N-(1H-benzo[d]imidazol-2-yl)acetamide, refined using non-spherical atomic scattering factors, features a pseudocentrosymmetric dimeric assembly governed by N—H⋯O and N—H⋯N hy­dro­gen bonds, with its supra­molecular assembly further consolidated by C—H⋯π inter­actions, as qu­anti­fied by Hirshfeld surface analysis.

Crystal structure and Hirshfeld surface analysis of 2-amino-5-bromo-1,3,4-triazol-3-ium chloride monohydrate

In the title salt, the cation (C₂H₃BrN₃S)⁺, the anion Cl- and the water mol­ecule are bonded by N—H⋯Cl, N—H⋯O and O—H⋯Cl hydrogen bonds, forming mol­ecular layers parallel to the (002) plane.

Crystal structures and Hirshfeld surface analyses of two precursors of the etoxazole metabolite ‘R8’

The crystal structures and Hirshfeld surface analyses of two precursors obtained in the synthesis of metabolite ‘R8’ of the insecticide/acaricide etoxazole are presented.

Revisiting symbolic addition: a step-by-step introduction to manual direct methods

The conceptual basis of modern direct methods software, used in crystal structure determination, is demonstrated using the manual symbolic addition method with three fully worked two-dimensional examples.