Synthesis, crystal structure and Hirshfeld surface analysis of a propyl 4-{[1-(2-methyl-4-nitro­phen­yl)-1H-1,2,3-triazol-4-yl]meth­oxy}benzoate copper(II) chloride complex

The title coordination compound was synthesized upon complexation of propyl 4-{[1-(2-methyl-4-nitro­phen­yl)-1H-1,2,3-triazol-4-yl]meth­oxy}benzoate and copper(II) chloride at 323 K. It crystallizes as a centrosymmetric dimer, with one copper atom, two chlorine atoms and two propyl 4-{[1-(2-methyl-4-nitro­phen­yl)-1H-1,2,3-triazol-4-yl]meth­oxy}benzoate ligands in the asymmetric unit.

(5,6-Di­methyl-1,10-phenanthroline)(2-{[2-(di­phenyl­phosphan­yl)benzyl­idene]amino}­ethan-1-amine)­platinum(II) dinitrate methanol disolvate

The title platinum(II) complex exhibits a distorted square-planar geometry. Intra- and inter­molecular π-stacking inter­actions are observed between the phenanthroline and phosphine rings while hydrogen bonding is observed between the complex ion, nitrate counter-ions and solvent mol­ecules.

Crystal structure of 1-amino-3-(4-chloro­phen­yl)-2-cyano-3H-benzo[4,5]thia­zolo[3,2-a]pyridine-4-carboxamide

The tricyclic ring system of the title compound departs from planarity in the region of the sp³ carbon atom. The three-dimensional packing involves four classical hydrogen bonds and one N⋯Cl halogen bond.

Crystal structure and Hirshfeld surface analysis of 6-[4-(1-cyclo­hexyl-1H-tetra­zol-5-yl)but­oxy]-8-nitro-3,4-di­hydro­quinolin-2(1H)-one

The composition of the nitro-substituted compound 6-[4-(1-cyclo­hexyl-1H-tetra­zol-5-yl)but­oxy]-8-nitro-3,4-di­hydro­quinolin-2(1H)-one has been unequivocally established from single-crystal X-ray diffraction. The mol­ecular conformation and the role of the different inter­molecular inter­actions in the crystal packing has also been explored.

Polymorphism and Hirshfeld surface analysis of tetra­oxa[2]perfluoro­arene[2]triazine

Tetra­oxa[2]perfluoro­arene[2]triazine (C₂₀H₆F₈N₆O₆), composed of two tetra­fluoro­phenyl­ene and two triazine moieties connected by four oxygen atoms, was crystallized via slow evaporation of a di­chloro­methane solution, yielding two polymorphs with block- and plate-shaped crystals.

Crystal structure and Hirshfeld surface analyses, inter­molecular inter­action energies and energy frameworks of methyl 6-amino-5-cyano-2-(2-meth­oxy-2-oxoeth­yl)-4-(4-nitro­phen­yl)-4H-pyran-3-carboxyl­ate

The title compound contains pyran and phenyl rings, with the pyran ring in a flattened-boat conformation. In the crystal, inter­molecular N—H⋯N hydrogen bonds link the mol­ecules into centrosymmetric dimers, forming R²₂(12) ring motifs, which are linked by N—H⋯O hydrogen bonds into a three-dimensional architecture. In addition to van der Waals inter­actions and N—H⋯N and N—H⋯O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.

Synthesis and structure of tris­(2-methyl-1H-imidazol-3-ium) 5-carb­oxy­benzene-1,3-di­carboxyl­ate 3,5-di­carb­oxy­benzoate

The structure of a tris­(2-methyl-1H-imidazol-3-ium) di­hydrogenetrimesate⁻ mono­hydrogentrimesate²⁻ compound was determined by single-crystal X-ray diffraction. The compound is mixture of protonated and deprotonated mol­ecules.

Synthesis and crystal structure of 5-{(E)-[(1H-indol-3-ylformamido)­imino]­meth­yl}-2-meth­oxy­phenyl propane-1-sulfonate

The crystal structure is characterized by a three-dimensional hydrogen-bonding network. Chains formed through N—H⋯O contacts are linked by additional inter­molecular bonds to complete the structure.

Crystal structures and Hirshfeld surface analyses of methyl (2Z)-(4-bromo­phen­yl)[2-(4-methyl­phen­yl)hydrazinyl­idene]acetate, methyl (2Z)-(4-bromophen­yl)[2-(3,5-di­methyl­phen­yl)hydrazinyl­idene]acetate, methyl (2Z)-[2-(4-meth­oxy­phen­yl)hydrazinyl­idene](3-nitro­phen­yl)acetate, methyl (2E)-(4-chlorophen­yl)(2-phenyl­hydrazinyl­idene)acetate and methyl (2Z)-[2-(4-bromo­phen­yl)hydrazinyl­idene](4-chloro­phen­yl)acetate

Mol­ecules (1), (2), (3) and (5) adopt a Z configuration with respect to the central C=N bond, while (4) adopts an E configuration.

Synthesis and crystal structure of dipotassium nickel polyphosphate

The structure consists of infinite zigzag polyphosphate chains, running along the c-axis direction, linked by Ni²⁺ ions and delimiting large tunnels in which the K⁺ ions are located. Ni²⁺ ions form slightly distorted NiO₆ octa­hedra and the coordination numbers of the independent potassium cations are 8 and 10.

Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(2,4-di­methyl­benz­yl)sulfan­yl]pyrimidine-4,6-di­amine

The mol­ecular and crystal structures of 2-[(2,4-di­methyl­benz­yl)thio]­pyrimidine-4,6-di­amine were studied and Hirshfeld surfaces and fingerprint plots were generated to investigate the various inter­molecular inter­actions.

Crystal structure and Hirshfeld surface analysis of aqua­(1H-imidazole-κN³)[N-(2-oxido­benzyl­idene)threonato-κ³O,N,O′]zinc(II)

The crystal structure of the amino acid Schiff base zinc(II) complex synthesized from salicyl­aldehyde, L-threonine and zinc(II) acetate is reported.

Synthesis, crystal structure, and in silico mol­ecular docking studies of 4-hy­droxy-3,5-di­meth­oxy­benzaldehyde (6-chloro­pyridazin-3-yl)hydrazone monohydrate

The synthesis, mol­ecular X-ray structure and in silico EGFR and HER2 mol­ecular docking studies are reported for 4-hy­droxy-3,5-di­meth­oxy­benzaldehyde (6-chloro­pyridazin-3-yl)hydrazone hydrate, which constitutes a new pyridazine-based compound incorporating a syringaldehyde moiety by condensation of the hydrazine linker with the aldehyde function.

Crystal structure of the possible sulindac impurity 2-(5-fluoro-2-methyl-1H-inden-3-yl)aceto­nitrile

The asymmetric unit of the title compound consists of two mol­ecules with nearly identical conformations. The angles between the cyanide group and the corresponding indene ring plane are 64.09 (16) and 64.72 (14)°.

Fluorine–hydrogen inter­actions observed in a helix structure having an orn-free gramicidin S sequence incorporating 4-trans-fluoro­proline

Decapeptide having a gramicidin S sequence forms a helix structure supported by a fluorine–H inter­action.

Syntheses and crystal structures of 4-benzyl-1-ethyl-1,2,4-triazolium bromide and its corresponding NHC complexes of rhodium and iridium

The syntheses and crystal structures of a triazolium salt, 4-benzyl-1-ethyl-1,2,4-triazolium bromide, and the corresponding N-heterocyclic carbene complexes, (4-benzyl-1-ethyl-1,2,4-triazol-5-yl­idene)chlorido­[(1,2,5,6-η)-cyclo­octa-1,5-diene]rhodium(I), (4-benzyl-1-ethyl-1,2,4-triazol-5-yl­idene)[(1,2,5,6-η)-cyclo­octa-1,5-diene](tri­phenyl­phosphane)iridium(I) tetra­fluorido­borate and (4-benzyl-1-ethyl-1,2,4-triazol-5-yl­idene)[(1,2,5,6-η)-cyclo­octa-1,5-diene](tri­cyclo­hexyl­phosphane)iridium(I) tetra­fluorido­borate dicholoro­methane sesquisolvate, are presented. All structures exhibit non-classical hydrogen-bonding inter­actions with the most acidic hydrogen atoms in two of them playing critical roles in the orientations of structural units.

Syntheses and crystal structures of three tri­phenyl­sulfonium halometallate salts of zinc, cadmium and mercury

The crystal structures of three salts of the C₁₈H₁₅S⁺ tri­phenyl­sulfonium ion are reported, namely, bis­(tri­phenyl­sulfonium) tetra­chloro­zinc(II), bis­(tri­phenyl­sulfonium) tetra­chloro­cadmium(II) and bis­(tri­phenyl­sulfonium) tetra­chloro­mercury(II) methanol monosolvate.