The solid-state structure of the β-blocker metoprolol: a combined experimental and in silico investigation

The metoprolol free base has been characterized in the solid state by X-ray diffaction (both single-crystal and variable-temperature powder diffraction) and differential scanning calorimetry. These studies are supplemented by mol­ecular modelling and Hirshfeld surface analysis. Structural relationships with the strictly related betaxolol are discussed.

Synthesis, structure and anti­proliferative and optical activities of two new bi­phenyl-derived Schiff bases

Two novel Schiff bases derived from indole and biphenyl have been designed, synthesized and fully characterized. As part of our systematic work exploring these kinds of Schiff bases, the present results provide preliminary structure–activity relationships concerning the methyl-group replacements.

Succinic, fumaric, adipic and oxalic acid cocrystals of promethazine hydro­chloride

Novel cocrystals of promethazine hydro­chloride with succinic, fumaric and adipic acids were prepared by solvent drop grinding and slow evaporation from aceto­nitrile solution, along with two oxalic acid cocrystals which were prepared in tetra­hydro­furan and nitro­methane. The crystal structures obtained by crystallization from tetra­hydro­furan and aceto­nitrile include the Cl⁻ ion in the lattice structures, while the Cl⁻ ion is missing from the crystal structure obtained by crystallization from nitro­methane.

Syntheses, supramolecular networks and Hirshfeld surface and thermal analyses of two new cadmium chloride coordination polymers with an N,O-chelating ligand

Two new coordination polymers have been synthesized from the reaction of cadmium(II) chloride and 3-amino­pyrazine-2-carb­oxy­lic acid and both show chloride-bridged zigzag chains with octa­hedrally coordinated metal ions. The chains are further inter­connected via noncovalent inter­actions into three-dimensional supra­molecular networks.

Crystallographic and computational studies of a new organoarsenate compound: o-anisidinium di­hydro­arsenate

The new organoarsenate salt o-anisidinium di­hydro­arsenate possesses a layered supra­molecular architecture in the crystal. Hydrogen bonds and H⋯H contacts play dominant roles in the crystal structure. An analysis of the electronic structure and mol­ecular modelling using charge distribution confirms the good electrophilic reactivity.

Tantalum isocyanide complexes: TaI(CNDipp)₆ (Dipp is 2,6-diiso­propyl­phen­yl) and ionic [Ta(CNDipp)₇][Ta(CNDipp)₆], a formal disproportionation product of the 17-electron Ta⁰ metalloradical Ta(CNDipp)₆

The only known isolable TaL₆ complex of Ta⁰, i.e. Ta(CNDipp)₆ (Dipp is 2,6-diiso­propyl­phen­yl), crystallizes as small amounts of the ionic salt [Ta(CNDipp)₇][Ta(CNDipp)₆] upon reduction by caesium graphite in tetrahydrofuran of the Ta^I precursor TaI(CNDipp)₆, which was also structurally characterized.

Synthesis, structure and selective luminescence sensing for iron(III) ions of a three-dimensional zinc(II) (4,6)-connected coordination network

In a Zn^II-based coordination polymer synthesized from a mixture of biphenyl-3,3′,5,5′-tetra­carb­oxy­lic acid, 4,4′-bi­pyridine and Zn(NO₃)₂·6H₂O under solvothermal conditions, the Zn^II ions adopt square-pyramidal geometries and are bridged by two syn–syn carboxyl­ate groups to form [Zn₂(COO)₂] units. These units are crosslinked by tetra­carboxyl­ate ligands to produce a two-dimensional grid-like layer that exhibits a stair-like structure along the a axis. The luminescence sensing results indicate a highly selective and sensitive sensing for Fe³⁺ ions.

Three novel topologically different metal–organic frameworks built from 3-nitro-4-(pyridin-4-yl)benzoic acid

Three novel MOFs with dia, pcu and sql topologies were synthesized from 3-nitro-4-(pyridin-4-yl)benzoic acid (HL) and structurally characterized. The photoluminescence of two of the MOFs are enhanced and red-shifted with respect to free HL. The gas adsorption investigation of one of the MOFs indicates good separation selectivity of CO₂/N₂ at 273 K.

O-Benzoyl side-chain conformations in 2,3,4,6-tetra-O-benzoyl-β-D-galacto­pyranosyl-(1→4)-1,2,6-tri-O-benzoyl-β-D-gluco­pyran­ose (ethyl acetate solvate) and 1,2,4,6-tetra-O-benzoyl-β-D-gluco­pyran­ose (acetone solvate)

The structures of 2,3,4,6-tetra-O-benzoyl-β-D-galacto­pyranosyl-(1→4)-1,2,6-tri-O-benzoyl-β-D-gluco­pyran­ose (ethyl acetate solvate) and 1,2,4,6-tetra-O-benzoyl-β-D-gluco­pyran­ose (acetone solvate) were determined. Conformational analyses on these compared with other known related saccharides are presented.

A concise and versatile route to tetra­hydro-1-benzazepines carrying [a]-fused heterocyclic units: synthetic sequence and spectroscopic characterization, and the mol­ecular and supra­molecular structures of one inter­mediate and two products

Two new tricyclic tetra­hydro-1-benzazepines containing [a]-fused heterocyclic units have been prepared from simple precursors and characterized spectroscopically. The crystal structures of one inter­mediate and two products have been determined; in all three, multiple hydrogen bonds generate complex sheet structures.

The role of π–π stacking and hydrogen-bonding inter­actions in the assembly of a series of isostructural group IIB coordination compounds

This article describes the syntheses, crystal structures and theoretical calculations of six group IIB coordination compounds containing a 2-{[(2-meth­oxy­phen­yl)imino]­meth­yl}phenol ligand to provide further insight into the role of π-stacking and hydrogen bonding in metallo­supra­molecular assembly.

Structural insights into methyl- or meth­oxy-substituted 1-(α-amino­benz­yl)-2-naphthol structures: the role of C—H⋯π inter­actions

Amino­benzyl­naphthol derivatives are suitable systems to study the fundamental role of C—H⋯π inter­actions in controlling the crystal packing of small mol­ecules.

A new two-dimensional Zn^II coordination polymer based on 1,3-bis­(2-methyl-1H-imidazol-1-yl)benzene and 5-nitro­benzene-1,3-di­carb­oxy­lic acid: synthesis, crystal structure and physical properties

A zinc(II) compound, prepared by the reaction of Zn(NO₃)₂·6H₂O with 5-nitro­benzene-1,3-di­carb­oxy­lic acid (NO₂-H₂BDC) and 1,3-bis­(2-methyl-1H-imidazol-1-yl)benzene (1,3-BMIB) in H₂O, is a new two-dimensional Zn^II coordination polymer with a (4,4) topology parallel to the (10) crystal planes based on left-handed helices, right-handed helical NO₂-BDC–Zn chains and [Zn₂(1,3-BMIB)₂]_n clusters. The compound exhibits strong fluorescence emissions in the solid state at room temperature.

Covalent-assisted supra­molecular synthesis: the effect of hydrogen bonding in cocrystals of 4-tert-butyl­benzoic acid with isoniazid and its derivatized forms

Five new pharmaceutical cocrystals of isoniazid and 4-tert-but­ylbenzoic acid show different hydrogen-bonding patterns based on derivatizing the isoniazid mol­ecule in situ using four different ketones.

A new polymorph of ammonium succinate – serendipity in action

In the course of crystallization experiments to obtain a cocrystal of succinic acid with (S)-(−)-α-methyl­benzyl­amine, a second polymorph of ammonium hydrogen succinate was obtained and is described herein.

A new disordered langbeinite-type compound, K₂Tb_1.5Ta_0.5P₃O₁₂, and Eu³⁺-doped multicolour light-emitting properties

A new langbeinite-type phosphate, K₂Tb_1.5Ta_0.5(PO₄)₃, is reported. Under near-UV light excitation, Eu³⁺-doped samples, i.e. K₂Tb_1.5–xTa_0.5(PO₄)₃:xEu, show a continuously changing emitting colour from green to red along with the x value.

A series of two-dimensional lanthanide coordination polymers: synthesis, structures, magnetism and selective luminescence detection for heavy metal ions and toxic solvents

A series of two-dimensional (2D) coordination polymers has been synthesized from rigid biphenyl-3,3′,5,5′-tetra­carb­oxy­lic acid under solvothermal conditions. The four compounds are isomorphous and feature similar 2D double layers, which are further extended via inter­layer hydrogen-bonding inter­actions into three-dimensional supra­molecular structures.