Crystal structures and supra­molecular inter­actions of prism[6]arene-based host–guest systems with dihalohexa­nes

An investigation is reported of the crystal structures, Hirshfeld surface analysis and supra­molecular inter­actions of pereth­oxy prism[6]arene:di­chloro­hexane and pereth­oxy prism[6]arene:di­iodo­hexane host–guest systems.

Synthesis and structural characterization of the dichloride complex formed by carb­oxy-functionalized Cu(di­aza­cyclam)²⁺ cation and its heterometallic coordination polymer with CdCl₂

The coordination polyhedra of the Cu^II ions in mol­ecular complex I and coordination polymer II represent tetra­gonally elongated trans-CuN₄Cl₂ and trans-CuN₄(H₂O)Cl octa­hedra, respectively, with the four N atoms of the macrocyclic ligand forming the equatorial plane and monodentate ligands occupying the axial positions. The coordination polyhedron of the Cd^II ion in II is a CdO₄Cl₂ distorted octa­hedron formed by two bidentately coordinated deprotonated carb­oxy­lic groups of different Cu^II macrocyclic cations and two chloride anions, one of which displays a bridging function.

Synthesis, crystal structure and Hirshfeld surface analysis of 1,1′-[oxybis(ethane-2,1-di­yl)]bis­(2-methyl­sulfanyl-1H-benzo[d]imidazole)

In the title compound, the terminal benzimidazole moieties are inclined to one another by about 68°. In the crystal, tetra­molecular strands are generated by C—H⋯N hydrogen bonds and C—H⋯π(ring) inter­actions and are linked by C—H⋯π(ring) and π-stacking inter­actions.

Synthesis and crystal structure of 3-(2-{3-[2-(2-oxooxazolidin-3-yl)eth­oxy]quinoxalin-2-yl­oxy}eth­yl)oxazolidin-2-one

In the title compound, one of the oxazolidine rings adopts a twisted conformation and the other is a shallow envelope. In the crystal, weak C—H⋯O hydrogen bonds and π–π stacking inter­actions help to consolidate a three-dimensional architecture.

Crystal structure and Hirshfeld surface analysis of (E)-2-cyano-N′-(3,4,5-tri­meth­oxy­benzyl­idene)acetohydrazide

In the title compound, the crystal packing features strong N—H⋯O hydrogen bonds, which form C(4) chain-motifs.

Reversible phase transition in 8,19-di­methyl-2,3,8,19-tetra­aza­penta­cyclo[13.7.0.0^4,12.0^6,10.0^17,21]docosa-1(15),2,4(12),5,10,16,21-hepta­ene-7,9,18,20-tetrone

The title compound undergoes a reversible phase transition upon cooling, during which the space group changes from P2₁/c to P1, which is accompanied by a discontinuous change in the unit-cell volume. In the low-temperature phase, twinning is observed, which vanishes upon reheating to room temperature.

Synthesis, crystal structure and Hirshfeld surface analysis of a coordination compound of cadmium nitrate with 2-amino­benzoxazole

The Cd^II atom in the title complex [Cd(NO₃)₂(2AB)₄] (2AB is 2-amino­benzaxole; C₇H₆N₂O) has a distorted octa­hedral coordination environment. In the crystal structure, several N—H⋯O inter­actions lead to the formation of layers parallel to (001).

Synthesis, crystal structure and Hirshfeld surface analysis of Fmoc-β-amino butyric acid and Fmoc carbamate

In the context of the development of synthetic routes that facilitate the incorporation of β-amino acids into peptide synthesis, the synthesis, crystal structure and Hirshfeld surface analysis are reported of fluorenyl­meth­oxy­carbonyl (Fmoc) protected β-amino butyric acid. The importance of pH control in the reaction employing Fmoc-N₃ is demonstrated with another β-amino acid analogue from which Fmoc carbamate was identified as the major product.

Phenyl palladium(II) iodide complexes isolated after Sonogashira coupling of iodo­benzenes with terminal alkynes

The structure of four bis(tri­phenyl­phosphine)phenyl­palladium(II) iodides isolated after completion of Sonogashira coupling reactions, in which the aryl iodide was used in slight excess, are reported.

Synthesis and structure of (E)-3,4,5-trihy­droxy-N′-(3,4,5-tri­meth­oxy­benzyl­idene)benzohydrazide monohydrate

In the structure of the title compound, C₁₇H₁₈N₂O₇·H₂O, relatively strong bifurcated and simple hydrogen-bond inter­actions are present, together with extended van der Waals inter­actions. A hydrogen-bond coordination analysis suggests that polymorphs of the title structure may exist.

Synthesis and structure of 1′,4′-di­phenyl-1a,1′,4′,4′′,5′′,9b-hexa­hydro-2′′H-di­spiro­[cyclopropa[l]phenanthrene-1,2′-[1,4]ep­oxy­naphthalene-3′,3′′-thio­phene]

The title compound was inadvertently prepared as a Diels–Alder adduct between 1,3-di­phenyl­isobenzo­furan and 3-(1a,9 b-di­hydro-1H-cyclo­propa[l]phenanthren-1-yl­idene)tetra­hydro­thio­phene. A combination of fused, bridged, and spiro­cyclic ring systems are all featured within a single mol­ecular structure of this highly crowded polycyclic compound.

Bis(μ-thio­semicarbazide-κ³N¹,S:S;κ³S:N¹,S)bis­[(di­methyl­formamide-κO)(thio­semicarbazide-κ²N¹,S)cadmium(II)] tetra­kis­(2,4,6-tri­nitro­phen­olate): synthesis, crystal structure and Hirshfeld surface analysis

The complete binuclear cation of the title complex salt is generated by a crystallographic center of symmetry and features bridging S atoms.

Crystal structure of chloro­methyl 2-[2-(2,6-di­chloro­phenyl­amino)­phen­yl]acetate

The previously unknown mol­ecular SCXRD structure and crystal-packing pattern of a diclofenac derivative were assessed in detail including intra- and inter­molecular inter­actions such as hydrogen bonds and halogen bonds. The validity of these inter­actions was further evaluated computationally using QM calculations.

Crystal structure and Hirshfeld-surface analysis of 1-(4-fluoro­phen­yl)-3,3-bis­(methyl­sulfan­yl)prop-2-en-1-one

The crystal structure and a Hirshfeld-surface analysis of the chalcone derivative 1-(4-fluoro­phen­yl)-3,3-bis­(methyl­sulfan­yl)prop-2-en-1-one are presented.

Some thio­ether-ketones and their related derivatives

Structures are reported for two thio­ether-ketones, and for some derived hydrazones, and instances of conformational enanti­omerism are delineated. Various types of hydrogen bonds, such as weak C—H⋯S and stronger N—H⋯N and N—H⋯S hydrogen bridges are noted, and inter­molecular cases examined via DFT calculations.