Sweet like chocolate

A new crystalline form of αβ-D-lactose prepared by oven drying a concentrated aqueous solution of D-lactose is a lesson in the power of observation and the rigorous analysis of powder samples.

Spectral, structural and theoretical study of the effects of thio­cyanato and dicyanamido ligands on the geometry of Pb^II complexes containing a triazinic ligand

Two lead(II) complexes of 5,6-bis­(furan-2-yl)-3-(pyridin-2-yl)-1,2,4-triazine (DFPT), as well as DFPT itself, were prepared and identified. One complex is a double-chain 1D coordination polymer and the other is a binuclear structure, in which the Pb atom has a hemidirected-PbN₆S₂ and a rare holodirected-PbN₆O₂ environment, respectively, with a distorted cubic geometry.

Macozinone: revised synthesis and crystal structure of a promising new drug for treating drug-sensitive and drug-resistant tuberculosis

Macozinone is a promising new drug for treating drug sensitive and drug-resistant tuberculosis that has successfully complete phase I clinical trials. We report the complete spectroscopic and structural characterization of this drug.

Differences and similarities among hypoxanthinium nitrate hydrate structures

The structures of three hypoxanthinium nitrate hydrates are discusssed. The data were collected at five different temperatures, including liquid-helium temperature.

Synthesis, crystal structures, photoluminescence, electrochemistry and DFT study of aluminium(III) and gallium(III) com­plexes containing a novel tetra­dentate Schiff base ligand

Synthesis and characterization of the aluminium and gallium com­plexes of the novel Schiff base ligand 6,6′-{(1E,1′E)-[1,2-phenyl­enebis(aza­nylyl­idene)]bis­(methanylyl­idene)}bis­(2-meth­oxy­phenol) (H₂PAMM).

Synthesis, structure and photocatalytic degradation of organic dyes of a copper(II) metal–organic framework (Cu–MOF) with a 4-coordinated three-dimensional CdSO₄ topology

A twofold inter­penetrating 4-coordinated three-dimensional CdSO₄ topology Cu–MOF was synthesized using tris­[4-(1,2,4-triazol-1-yl)phen­yl]amine and succinate, and characterized. The Cu–MOF exhibits good photocatalytic degradation of the organic dyes methyl­ene blue (MB) and rhodamine B (RhB) under visible-light irradiation. A photocatalytic mechanism was proposed and confirmed.

A novel tetra­phenyl­ethyl­ene derivative: 4-methyl-N-[3-(1,2,2-tri­phenyl­ethen­yl)phen­yl]benzene­sulfonamide with aggregation-induced emission

The mol­ecules of a novel tetra­phenyl­ethyl­ene derivative are connected into a one-dimensional band and a two-dimensional sheet by N—H⋯O and C—H⋯O hydrogen bonds. The aggregation of the mol­ecules restrains the intra­molecular motions and decreases the energy loss in the aggregation state so as to open the radiative channels and thus MTBF exhibits excellent fluorescence by aggregation-induced emission enhancement.

Two new Cd^II and Zn^II coordination polymers incorporating 1-amino­benzene-3,4,5-tri­carb­oxy­lic acid: synthesis, crystal structure and characterization

Two new coordination polymers based on 1-amino­benzene-3,4,5-tri­carb­oxy­lic acid (H₃abtc) have been prepared and structurally characterized. Cd^II ions are linked by tridentate Habtc²⁻ ligands in one polymer, while Zn^II ions are bridged by penta­dentate abtc³⁻ ligands in the second polymer.

Two Co^II coordination polymers of bi­phenyl-2,2′,5,5′-tetra­carb­oxy­lic acid with flexible N-donor ligands: syntheses, structures and magnetic properties

Two Co^II-based coordination polymers were prepared by solvothermal synthesis using biphenyl-2,2′,5,5′-tetra­carb­oxy­lic acid and CoCl₂·6H₂O under the control of flexible N-donor ligands. In the structures, the Co^II ions adopt distorted tetra­hedral and octa­hedral geometries, which are bound by tetra­carboxyl­ate ligands to produce a three-dimensional twofold inter­penetrated network for one complex and one-dimensional ribbon chains for the second complex. Magnetic studies reveal that the complexes show anti­ferromagnetic inter­actions.

Coordination polymers of Cd^II and Pb^II derived from bi­pyridine–glycoluril: influence of metal-ion size and counter-ions

Cd^II and Pb^II coordination polymers have been synthesized using a bi­pyridine–glycoluril (BPG) ligand. A comparative analysis of the structures with different metal ions based on the BPG ligand and the influence of the metal-ion size and counter-ions on the formation of the diverse structures has been explored.

New barium, strontium and strontium-doped barium squarates: synthesis, crystal structures and DNA/BSA binding, anti­oxidant and in vitro cytotoxicity studies

New alkaline earth squarates with different coordination modes are reported. The synthesized com­plexes can be considered as having potential for use as chemotherapeutic agents and hold much inter­est in the field of drug discovery.

Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study

Lesinurad is a selective uric acid reabsorption inhibitor related to gout, which exhibits poor aqueous solubility. High-throughput solid-form screening was performed to screen for new solid forms with improved pharmaceutically relevant properties.

Crystal structures and spectroscopic characterization of MBr₂(CNX­yl)_n (M = Fe and Co, n = 4; M = Ni, n = 2; Xyl = 2,6-di­methyl­phen­yl), and of formally zero-valent iron as a cocrystal of Fe(CNX­yl)₅ and Fe₂(CNX­yl)₉

Structures and spectroscopic data are presented for 2,6-di­methyl­phenyl isocyanide (CNX­yl) and divalent di­bromido complexes of iron, cobalt, and nickel with CNXyl ligands. The first structure of a homoleptic CNXyl iron(0) species is also presented as a cocrystal of Fe(CNX­yl)₅ and [Fe(CNX­yl)₃]₂(μ₂-CNX­yl)₃.

Structural characterization and photochromic behaviour of a novel compound based on a π-acidic naphthalene di­imide derivative and a double hydroxide-bridged dinuclear Al^III aqua ion cluster

A novel compound based on a π-acidic naphthalene di­imide derivative and a double hydroxide-bridged dinuclear Al³⁺ aqua ion cluster was obtained using common noncovalent inter­actions, as well as uncommon lone-pair–π inter­actions. In-situ solid UV–Vis absorption spectroscopy and electron spin resonance (ESR) were used to clarify the photochromic mechanism.

Three new acid M⁺ arsenates and phosphates with multiply protonated As/PO₄ groups

The crystal structures of Cs(H₂AsO₄)(H₃AsO₄)₂, NH₄(H₂AsO₄)(H₃AsO₄) and Li₂(H₂PO₄)₂ were determined from single-crystal X-ray diffraction data. The two alkali compounds represent novel structure types, while the ammonium compound is homeotypic with its Rb analogue.

Effect of pH on the construction of Cd^II coordination polymers involving the 1,1′-[1,4-phenyl­ene­bis­(methyl­ene)]bis­(3,5-di­carboxyl­atopyridinium) ligand

Two new coordination polymers based on 1,1′-[1,4-phenyl­enebis(methyl­ene)]bis­(3,5-di­carboxyl­atopyridinium) (L²⁻) have been prepared and structurally characterized. In one polymer, Cd^II ions are linked by bidentate L²⁻ ligands to form a one-dimensional polymer, while in the other polymer, Cd^II ions are bridged by hexa­dentate L²⁻ ligands to form a three-dimensional polymer.

Crystal structure and energetic features of the cocrystal of carbamazepine with 3,5-di­nitro­benzoic acid

The crystal structure and energetic features of a new cocrystal of carbamazepine with 3,5-di­nitro­benzoic acid were examined. A detailed analysis revealed the existence of numerous inter­molecular inter­actions occurring between the components of the cocrystal and allowed additional knowledge to be obtained about their nature and energetics.

Synthesis, crystal structures and anti-inflammatory activity of fluorine-substituted 1,4,5,6-tetra­hydro­benzo[h]quinazolin-2-amine derivatives

Two 1,4,5,6-tetra­hydro­benzo[h]quinazolin-2-amine derivatives were synthesized and their structures were confirmed by single-crystal X-ray diffraction. They showed better water solubility and better anti-inflammatory activity than the starting ketones.

Structural properties of D-manno­pyranosyl rings containing O-acetyl side-chains

The structural changes in three manno­pyran­ose compounds with varying degrees of O-acetyl­ation are compared. In general, O-acetyl­ation exerts little effect on the exo- and endocyclic C—C and endocyclic C—O bond lengths, but the exocyclic C—O bonds involved in O-acetyl­ation are lengthened by ∼0.02 Å.

Synthesis, crystal structure studies and solvatochromic behaviour of two 2-{5-[4-(di­methyl­amino)­phen­yl]penta-2,4-dien-1-yl­idene}malono­nitrile derivatives

Synthesis, crystal structure studies and solvatochromic behavior of two 2-{5-[4-(di­methyl­amino)­phen­yl]penta-2,4-dien-1-yl­idene}malono­nitrile derivatives are reported and dis­cussed in comparison with their homologs having a shorter length of the π-conjugated bridge.

A bis-copper(II)–[D-βVal^3,7]ascidiacyclamide complex enveloping two square pyramids and sharing an apex atom from a carbonate anion

A copper complex of ascidiacyclamide (ASC) was prepared to determine the effect of the change in ring size on the coordinated structure. The observed structural changes in the bis-Cu^II–βASC complex arising from ring expansion are particularly inter­esting in the context of the previously reported structure of the Cu^II–ASC complex.