Novel bioactive coumarin derivatives: structural features and predictive bioactivity evaluation

The capacity of coumarin to be functionalized makes it an important mol­ecule for designing novel derivatives to treat autoimmune diseases. The total structural elucidation of new derivatives and in silico evaluation contributes to a better assessment of their potential bioactivities.

Supra­molecular architectures in the crystal structures of six chro­mone derivatives: Hirshfeld surface and energy framework analyses

The crystal structures of six new chro­mone derivatives have been determined and analysed using single-crystal X-ray diffraction. An analysis of the inter­molecular hy­dro­gen bonding was further supported by pairwise energy calculations and visualized using the energy framework approach.

Good data with `bad' reflections: the employment of non-spherical scattering factors in the redetermination of the structure of O-ethyl N-phenyl­carbamate

The structure of O-ethyl N-phenyl­thio­carbamate has been redetermined. Layers of hy­dro­gen-bonded dimers lie parallel to (031). A refinement using nonspherical scattering factors greatly reduced the number and severity of badly-fitting reflections.

Synthesis, structure and blue-light emission of a zero-dimensional zinc halide with the 4-(4-chloro­phen­yl)pyridinium cation

The hybrid halide [HCPP]₂[ZnBr₄] [HCPP is 4-(4-chloro­phen­yl)pyridinium] exhibits efficient blue emission centred at 432 nm with a photoluminescence quantum yield of 56.35%.

Structural and supra­molecular inter­actions of 2-amino­thia­zolium 3,5-di­nitro­benzoate monohydrate

The crystal structure of a hydrated mol­ecular salt formed between 2-amino­thia­zole (AT) and 3,5-di­nitro­benzoic acid (DNBA) reveals a robust hy­dro­gen-bonded network, dominated by an R₂²(8) heterodimeric synthon between AT⁺ cations and DNBA⁻ anions. This is extended into larger supra­molecular assemblies through N—H⋯O, OW—HW⋯O, OW—HW⋯OW and C—H⋯O inter­actions, forming R₄²(9), R₆⁵(17) and R₈⁸(40) motifs.

A hexa­fluoro­acetyl­acetonate–neo­dym­ium(III) com­plex with solvated pyridazine linked by hy­dro­gen bonds

[Nd(hfac)₃(H₂O)₃]·3pdz (hfac is hexa­fluoro­acetyl­acetonate and pdz is pyridazine) was synthesized and the effect of the coordinated water mol­ecules and hy­dro­gen bonding on luminescence was investigated.

Concomitant colour polymorphs of (Z)-N-(4-fluoro­phen­yl)-2-oxo­propane­hydrazonoyl chloride

(Z)-N-(4-Fluoro­phen­yl)-2-oxo­propane­hydrazonoyl chloride forms concomitant colour polymorphs, namely, block-shaped pale-orange crystals of form I (space group P2₁/n, Z = 4) and needle-shaped pale-yellow crystals of form II (space group P2₁/c, Z = 4).

Synthesis and characterization of celecoxib peroxide: crystal structure, theoretical analysis, thermochemistry and bond dissociation energy

Celecoxib peroxide, a com­pound identified in destruction experiments and the long-term storage of the active pharmaceutical ingredient celecoxib, was synthesized and characterized using a variety of techniques.