Hydrogen-bonding functionalities of selected azole drugs in multicom­ponent crystals with tri­thio­cyanuric acid

The supra­molecular architectures of five azole active pharmaceutical ingredients (econazole, luliconazole, isavuconazole, voriconazole and posaconazole) with tri­thio­cyanuric acid have been characterized, with particular emphasis on their hy­dro­gen-bonding functionalities. Four-mol­ecule assemblies formed via N—H⋯N/S hy­dro­gen bonds are analyzed using QTAIM and pairwise inter­action energy calculations to elucidate their stability and energetics.

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Nucleophilic substitution of a phthalimidyl group with morpholine in an N1-methyl-1,2,3-triazole: crystallographic evidence for migration of the methyl­ene bridge

X-ray crystallography revealed that the reaction of 2-{[4-(4-bromo­phen­yl)-1H-1,2,3-triazol-1-yl]meth­yl}phthalimide with morpholine led to substitution of the phthalimide group, including migration of the substituent from N1 to N2 on the 1,2,3-triazole ring.

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Towards the design of ionic traps incorporating thermo­labile units: structural characterization of copper(II), palladium(II) and rhodium(II) com­plexes with the amino­alcohol ligand 2-(pyridin-2-yl­amino)­ethanol

Single-crystal X-ray diffraction studies of Cu, Pd and Rh com­plexes with 2-(pyridin-2-yl­amino)­ethanol (L1) revealed how ligand flexibility governs coordination geometry, supra­molecular organization and crystallization behaviour. These results provide valuable structural insights for the rational design of thermo­labile ionic traps incorporating thermosensitive moieties.

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A new nickel coordination polymer electrode material for hybrid supercapacitors

A new nickel coordination polymer electrode material for hybrid supercapacitors, Ni–mba–K(Na) (where H2mba is 2-mercapto­benzoic acid), has been prepared successfully. As a hybrid capacitor electrode material, Ni–mba–K(Na) exhibits the characteristics of battery-type electrode materials but demonstrates a capacitor-level power density and cycling stability. This structure and performance have rarely been investigated.

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Preparation and powder X-ray diffraction study of tecovirimat hydrate solid forms

Methods for the reproducible preparation of three hydrated solid forms of the anti­viral com­pound tecovirimat (forms I, III and V) are presented and their phase purity was verified by powder X-ray diffraction using Rietveld refinement. Two previously unknown crystal structures (forms I and V) were determined. A com­parative analysis was made of the hy­dro­gen-bonding motifs and packing architectures.

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Room-tem­per­a­ture crystal structures of [CH(NH2)2]3Sb2X9 (X = Br and I)

Two new vacancy-ordered formamidinium anti­mony halide triple-per­ov­skites, FA3Sb2X9 {FA = [CH(NH2)2]+; X = Br and I}, measured by single-crystal X-ray diffraction are described.

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Salt forms of a thio­amide: protonation of 1-(2,6-di­methyl­phen­yl)thio­urea

Treating the thio­amide 1-(2,6-di­methyl­phen­yl)thio­urea (DMPT) with concentrated aqueous strong acids gave three salt forms with protonation at the thio­amide S atom. Protonation causes lengthening of the C&z-dbnd;S bond and shortening of the C—N bonds in effects similar to those seen when amides are pro­ton­ated at the O atom.

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Chiral three-dimensional cadmium(II)-based coordination polymer constructed from a lactic acid derivative: synthesis, structure and properties

In the presence of pyrazine (pyr), the self-assembly reaction of (R)-5-(1-carb­oxy­eth­oxy)isophthalic acid, (R)-H3cia, with CdII ions constructed a three-dimensional framework [Cd3{(R)-cia}2(pyr)(H2O)4] (HU32-R) with SHG activity.

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Structural and biological aspects of (tert-but­oxy­carbonyl­amino)­propyl­phospho­nate derivatives

Three derivatives of (tert-but­oxy­carbonyl­amino)­propyl­phospho­nate were analyzed in terms of pharmacokinetic, structural and anti­bacterial activity.

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Structure and optical properties of a trimetallic cobalt–molybdenum–sodium metal–organic framework

The structure of a trimetallic MOF synthesized under solvothermal conditions has been determined using 3D electron diffraction with bulk sample purity assessed by Rietveld analysis of high-resolution powder X-ray diffraction. The 3D connected structure con­tains tetra­hedral MoVI, five-coordinate CoII and six- and seven-coordinate Na, connected by benzene-1,3,5-tri­carboxyl­ate, and shows a UV–Vis spectrum consistent with the trigonal bipyramidal cobalt(II) centre.

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Cocrystals of cyan­uric acid with di(pyridin-4-yl)sulfane and 1,2-di(pyridin-4-yl)disulfane obtained from 4-mer­cap­to­pyridine under controlled illumination conditions

Crystallization of 4-mer­cap­to­pyridine with cyan­uric acid under controlled illumination conditions yields three co­crys­tals and reveals how UV irradiation alters solution speciation and the resulting solid forms.

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Crystal structures, cytotoxicity studies and inter­actions with DNA of novel in situ-formed com­plexes containing N-scorpionate ligands and nitrate ions

Three com­plexes were synthesized in an efficient one-pot synthesis. They show potent anti­proliferative activity combined with their great selectivity towards cancer cells.

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Comprehensive structural analysis of bromine-substituted ferro­cen­yl chalcones

Three novel crystal structures for bromine-substituted ferro­cen­yl chalcones are reported, as well as an in-depth structural study that includes five structures within the series of com­pounds. The effect of bromine substitution on the aromatic ring and enone connectivity of the ferro­cen­yl chalcones was evaluated over crystal structure and supra­molecular features. A Hirshfeld surface analysis is also developed.

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Synthesis, structure and characterization of a new glycolate: sodium glycolate–glycolic acid (1/1)

Sodium glycolate–glycolic acid (SGGA), Na(C2H3O3)(C2H4O3), was synthesized to investigate the role of Na+ in the `A′ site of A(C2H3O3)(C2H4O3) glycolates. SGGA crystallizes in the chiral ortho­rhom­bic space group P212121, despite lacking chiral C atoms. The bonding behaviour of glycolic acid and the structural function of Na+ have been clarified, offering insights for the discovery of new minerals.

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Two different products from the reaction between 2-formyl­phenyl­boronic acid and benzhydrazide: benzoyl hydrazone versus dimer

After the reaction between 2-formyl­phenyl­boronic acid and benzhydrazide, one of the two products was isolated. The reaction outcome is modulated by solvent choice; performing the reaction in water gives a benzoyl hydrazone and conducting the reaction in ethanol leads to the isolation of a dimer product. These findings are supported using a combination of X-ray crystallography and NMR and high-resolution mass spectrometry (HRMS) data.

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A new combination to form a solid solution: a solid solution consisting of a stabilized phenoxyl radical and its meth­oxy analogue

The 2,4,6-tris­(4-tert-butyl­phen­yl)phenoxyl radical formed two solid solutions with its meth­oxy analogue. According to single-crystal X-ray analysis, the crystal structure of each solid solution is thought to be dominated by the characters of the main com­ponents.

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Methyl-group effect on the photoluminescence property of a spiro­[fluorene-9,9'-xanthene] derivative: a structural and spectroscopic study

The structural and photoluminescent properties of 1′,3′,6′,8′-tetra­methyl­spiro­[fluorene-9,9′-xanthene] were explored, emphasizing the importance of methyl groups in enhancing fluorescence. Single-crystal X-ray diffraction revealed a unique 90° crossover between the fluorene and xanthene segments.

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Charge-enhanced pyri­dyl tri­fluoro­borate organocatalysts: crystal structures and reactivity

An examination of the relationship between the solid-state features of the crystal structures of eleven 3- and 4-pyrdiyl tri­fluoro­borate organocatalysts and their solution-state reactivity is reported.

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Two isotypical disodium salts of the anti­hypertensive agent valsartan

The crystal structures of two isotypical disodium salts of the antihypertensive agent valsartan were characterized using powder and single-crystal X-ray diffraction.

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Crystal structures, thermal properties and inter­molecular inter­actions of new benzamide-based derivatives

The supra­molecular assemblies in two benzamide-based derivatives are stabilized by inter­molecular hy­dro­gen bonding between the amide groups. Strong directional connectivity provided by hy­dro­gen bonds joins mol­ecules into one-dimensional chains. Thermal analysis allowed us to propose a mechanism for the transformations of one of the derivatives on heating, including exothermic polymerization, amide-group abstraction and partial benzene abstraction.

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Chloride salts of the antibacterial agent pazufloxacin: (H3O)2(Pzfx)5Cl7·10H2O and (Pzfx)Cl·1.75H2O·0.5C2H5OH

By recrystallization of pazufloxacinium mesylate from HCl solutions, two pazufloxacinium chlorides have been obtained and characterized by means of X-ray diffraction.

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Structures and electronic properties of cobalt(II) selone coordination com­plexes

The structures of a cyclic seleno­urea ligand and two distorted tetra­hedral cobalt(II) chloride com­plexes are disclosed, along with their com­puted electronic properties and thermochemistry.

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