Architecture of the rings of 5-aryl­idenerhodanine derivatives versus P-gp inhibition

5-Aryl­idene derivatives of rhodanine show various biological activities. Five derivatives investigated towards ABCB1 efflux pump modulation are reported. Induced-fit docking studies for the active com­pounds were performed to investigate their putative binding mode inside the human glycoprotein P (P-gp) binding pocket.

Conformational polymorphism of 3-(azido­meth­yl)benzoic acid

Three conformational polymorphs of 3-(azido­meth­yl)benzoic acid are reported. All three structures maintain similar carb­oxy­lic acid dimers and π–π stacking. Crystal structure analysis and com­putational evaluations highlight the azido­methyl group as a source of conformational polymorphism, thus having potential implications in the design of solid-state reactions.

Accurate X-ray diffraction data required for proper evaluation of bond valence sums and global instability indexes: redetermination of the crystal structures of diamond-like Cu₂CdSiS₄ and Cu₂HgSnS₄ as a case study

The redetermination of the crystal structures of Cu₂CdSiS₄ and Cu₂HgSnS₄ confirms the previously reported structure types and yields acceptable global instability index (G) values. Here it is demonstrated that accurate data collected on modern instrumentation should be used to reliably calculate bond valence sums and G values.

The synthesis and characterization of a series of cocrystals of an isoniazid derivative with butan-2-one and propan-2-one

Four cocrystals containing N′-(butan-2-yl­idene)pyridine-4-carbohydrazide and one cocrystal containing N′-iso­propyl­ideneisonicotinohydrazide were synthesized by reacting isoniazid with either butan-2-one (for the former) or acetone (for the latter). The coformers used to synthesize these cocrystals were 2,4-di­hydroxy­benzoic acid, 2,5-di­hydroxy­benzoic acid, 2-chloro-4-nitro­benzoic acid and 1-naphthoic acid. The cocrystals were characterized by SC-XRD, PXRD and DSC.

2,2′-Di­thio­bis­pyrazine: about the di­sulfide bond

The structure of the 2,2′-di­thio­bis­pyrazine crystal was determined. Different rotamers of the title di­sulfide were studied using quantum chemistry methods which indicated that the observed conformation is the lowest energy one. In the crystal structure, neighbouring mol­ecules are linked by C—H⋯N hydrogen bonds.

Hemilability and structural considerations in com­plexes of platinum(II) com­prising bis­(di­phenyl­phosphan­yl)methane monoxide, mono­sulfide, and monoselenide

The structure of a platinum(II) com­plex containing (R)-1-[1-(di­methyl­amino)­eth­yl]napthyl and bis­(di­phenyl­phosphan­yl)methane mono­sulfide ligands was determined. The structural features are com­pared with analogous oxide and selenide com­plexes in relation to their potential hemilability and stereochemical nonrigidity.