Mukesh M. Jotani

Supramolecular association in (μ2-pyrazine)-tetrakis(N,N-bis(2-hydroxyethyl)dithiocarbamato)dizinc(II) and its di-dioxane solvate

Abstract The crystal and molecular structures of {Zn[S2CN(CH2CH2OH)2]2}2(pyrazine), (1), and its di-dioxane solvate, (2), are described. In each of these, the centrosymmetric, binuclear molecule features a five-coordinated, highly distorted square-pyramidal geometry based on a NS4 donor set. The three-dimensional architectures in 1 and 2 are sustained by extensive networks of distinctive hydroxyl-O–H···O(hydroxyl) hydrogen bonding. The topology of the lattices are very different with that of 2 having a more regular appearance. The dioxane molecules reside in channels defined by the host molecules in 2 but, do not make many significant interactions with the host. The fact that 1 exhibits a significantly greater packing efficiency and a higher density suggests 1 is more stable than 2. The retention of dioxane in crystals of 2 probably reflects its intimate involvement in nucleation and high boiling point, meaning it is retained during crystallisation. Hirshfeld surface analyses were conducted and confirm the importance of the hydroxyl-O–H···O(hydroxyl) hydrogen bonding but, also reveal the presence of other interactions, most notably C–H···π(chelate) interactions.

Hydrazinium 2-amino-4-nitrobenzoate dihydrate: crystal structure and Hirshfeld surface analysis

In the title salt dihydrate, the conrotatory relationship between the carboxylate and nitro groups of the anion leads to a dihedral angle between them of 26.73u2005(15)°. Substantial charge-assisted water-O—H⋯O(carboxylate) hydrogen bonding leads to supramolecular zigzag chains. These are connected into a three-dimensional architecture by N—H⋯O and N—H⋯N hydrogen bonds.

A 2:1 co-crystal of 2-methyl­benzoic acid and N,N′-bis­(pyridin-4-ylmeth­yl)ethanedi­amide: crystal structure and Hirshfeld surface analysis

The 2:1 acid/diamide co-crystal sees the components connected into three-molecule aggregates via hydroxy-O—H⋯N(pyridyl) hydrogen bonds. The aggregates are linked into a supramolecular layer via amide-N—H⋯O(carbonyl) and methylene-C—H⋯O(amide) interactions. The three-dimensional packing is consolidated by π–π interactions involving all the aromatic residues.

2-[(4-Chlorophenyl)selanyl]-3,4-dihydro-2H-benzo[h]chromene-5,6-dione: crystal structure and Hirshfeld analysis

A step-like conformation about the pyranyl ring is found for the molecular structure of the title compound. The three-dimensional packing is sustained by π–π, C—Cl⋯π and C—H⋯O interactions.

(4-Nitro­phen­yl)methyl 2,3-di­hydro-1H-pyrrole-1-carboxyl­ate: crystal structure and Hirshfeld analysis

The title compound has a ‘banana’ shape, with the dihedral angle formed by the outer rings being 8.30u2005(7)°. In the crystal, the three-dimensional architecture features nitrobenzene-C—H⋯O(carbonyl), pyrrole-C—H⋯O(nitro), π(pyrrole)—π(nitrobenzene) and nitro-O⋯π(pyrrole) interactions.

Racemic mefloquinium chloro­difluoro­acetate: crystal structure and Hirshfeld surface analysis

The l-shaped cation in the title salt arises from a nearly orthogonal disposition of the piperidin-1-ium ring with respect to the piperidin-1-ium group. Supramolecular chains arise in the crystal as a result of O—H⋯O and N—H⋯O hydrogen bonding.

3-{(E)-[4-(4-Hy­droxy-3-meth­oxy­phen­yl)butan-2-yl­idene]amino}-1-phenyl­urea: crystal structure and Hirshfeld surface analysis

The disubstituted urea molecule has a twisted conformation for each of the two molecules comprising the asymmetric unit. Intramolecular amine-N—H⋯N(imine) and hydroxy-O—H⋯O(methoxy) hydrogen bonds are noted. In the molecular packing, amide-N—H⋯O(amide), hydroxyl-O—H⋯N(imine) and phenylamine-N—H⋯O(methoxy) hydrogen bonding leads to layers in the ac plane.

3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis

Twisted and half-chair conformations are found for the five- and six-membered rings comprising the fused-ring system in the title isoaltholactone derivative. In the molecular packing, linear supramolecular chains sustained by hydroxy-O—H⋯N(amine) hydrogen bonding are evident.

N′-[1-(5-Bromo-2-hydroxyphenyl)ethylidene]isonicotinohydrazide monohydrate:crystal structure and Hirshfeld surface analysis

The organic molecule is twisted with a near orthogonal relationship between the outer rings [dihedral angle = 71.79u2005(6)°]. Supramolecular ribbons sustained by hydrogen bonding feature in the molecular packing.

trans-Dichloridobis(dimethyl sulfoxide-κO)bis(4-fluorobenzyl-κC1)tin(IV): crystal structure and Hirshfeld surface analysis

The octahedrally coordinated SnIV atom in [Sn(C7H6F)2Cl2(C2H6OS)2] is located on a centre of inversion so the resulting donor C2Cl2O2 donor set is all-trans. The three-dimensional molecular packing is sustained by C—H⋯F, C—H⋯Cl and C—H⋯π interactions.