Hydrogen bonding patterns and C-H...π interactions in the structure of the antiparkinsonian drug (R)-rasagiline mesylate determined using laboratory and synchrotron X-ray powder diffraction data.

The structure of (R)-rasagiline mesylate [(R)-RasH·Mes], an active pharmaceutical ingredient used to treat Parkinson's disease, is presented. The structure was determined from laboratory and synchrotron powder diffraction data, refined using the Rietveld method, and validated and optimized using dispersion-corrected DFT calculations. The unit-cell parameters obtained in both experiments are in good agreement and the refinement with both datasets converged to good agreement factors.

Foreword to the special virtual issue on .

A compilation of articles with a strong teaching element published since 2018 is presented alongside an overview of the articles in the special issue on this topic.

Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of ()-trichlorme-thia-zide.

The structure of racemic ()-trichlorme-thia-zide [systematic name: ()-6-chloro-3-(di-chloro-meth-yl)-1,1-dioxo-3,4-di-hydro-2-1λ,2,4-benzo-thia-di-azine-7-sulfonamide], CHClNOS (-TCMZ), a diuretic drug used in the treatment of oedema and hypertension, was determined from laboratory X-ray powder diffraction data using [David (2006 ▸). , 910-915.], refined by the Rietveld method with [Coelho (2018 ▸).

Synthesis, crystal structure, Hirshfeld surface analysis and energy framework calculations of -3,7,9,9-tetra-methyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octa-hydro-acridine.

The title heterocyclic compound, CHN, has been prepared in good yield (72%) a BiCl-catalyzed cationic Povarov reaction between -propargyl-4-methyl-aniline and (±)-citronellal. The X-ray single-crystal study indicates that the structure consists of mol-ecules connected by C-H⋯π contacts to produce chains, which pack in a sandwich-herringbone fashion along the -axis direction. Hirshfeld surface analysis indicates that H⋯H inter-actions dominate by contributing 79.

Combining hydrogen bonding and metal coordination for controlling topochemical [2 + 2] cycloaddition from multi-component assemblies.

The crystal engineering of hydrogen bonded metal assemblies based on stilbene-type compounds is exploited in order to drive [2 + 2] cycloaddition in the solid state. Harmonization of hydrogen bonding and metal coordination is shown as an alternative supramolecular approach for the rational design of novel supramolecular photoreactive networks. This approach was extended to prepare five compounds based on Mn/trans-1,2'-(4-pyridyl)ethylene (4,4'-bpe).

Supramolecular isomerism in multivalent metal-templated assemblies with topochemical influence in the regioselective synthesis of tetrakis(2-pyridyl)cyclobutane isomers.

An unprecedented example of supramolecular isomerism based on 2D hydrogen-bonded multi-component networks that leads to the preparation of different photoproducts via a topochemical transformation is reported.

Metal-oxygen-metal arrays in lamellar hybrid materials: cobalt and manganese 4-cyclohexene-1,2-dicarboxylates.

We have obtained three layered hybrid materials from the hydrothermal reaction of 4-cyclohexene-1,2-dicarboxylic acid with Co and Mn salts: Co(C(8)H(8)O(4))[1], Mn(H(2)O)(C(8)H(8)O(4))[2], and Mn(4)(H(2)O)(C(8)H(8)O(4))(4).0.3(H(2)O)[3].

cis-Dichloro[tris(diphenylphosphinoethyl)amine]ruthenium(II)-chloroform-water (1/2.5/1).

In the title compound, [RuCl(2)(C(42)H(42)NP(3))] x 2.5CHCl(3) x H(2)O, the Ru atom is six-coordinated, to one tetradentate tris(diphenylphosphinoethyl)amine ligand and two Cl atoms, in a distorted octahedral arrangement. Molecules of chloroform and water stabilize the framework through intermolecular hydrogen bonds.