In the title compound, C(10)H(12)N(2)O(5)S, one of the sulfonyl O atoms is hydrogen bonded to the amido N atom of an adjacent mol-ecule. There is also a weak hydrogen-bonding inter-action between the other sulfonyl O atom and the secondary amino N atom. In addition, the amido O atom is also hydrogen bonded to a carboxyl O atom. These hydrogen-bonding inter-actions give rise to a layer structure...

The title compound, [PdCl(2)(C(6)H(16)N(3))](C(7)H(7)SO(3)), consists of a Pd(II) atom bonded to two N atoms of the 1,4,7-triaza-cyclo-nonane (TACN) ligand and two chloride ions, which define a distorted square-planar geometry. The third N atom of the TACN ligand is protonated and hydrogen bonds to the p-toluene-sulfonate anion. The Cl-Pd-Cl angle is larger than the N-Pd-N angle. The packing is...

Quinine was employed as a resolving agent for racemic malic acid. The resultant product was a quininium salt containing 75 % of the D-malate anion. Quinine was also crystallized with pure Land D-malic acids and the structures of the resulting diastereomeric salts were elucidated. The crystal packings were analyzed in terms of their non-bonded interactions and the conformation of the quinine, wh...

The title compound, C(11)H(15)BrNO(+)·Cl(-), was obtained as a precursor within our current program for the synthesis of new β-amino-alcohols via a Mannich-type reaction. The protonated amino N atom is hydrogen bonded to the chloride anion. With exception of one methyl group, the cation is approximately planar (r.m.s. deviation for all non H-atoms = 0.069 Å).

The molecule of the title compound, C(10)H(9)BrO(2), a doubly conjugated unsaturated ketone, is almost planar (r.m.s. deviation of the non-H atoms = 0.039 Å). In the crystal structure, two mol-ecules are linked across a centre of inversion to form a hydrogen-bonded dimer by way of two O-H⋯O links.

In the title complex, (C(5)H(6)ClN(2))(C(7)H(8)NO)[CoCl(4)], the Co(II) ions are tetra-hedrally coordinated. The crystal structure is built from hydrogen-bonded centrosymmetric tetra-mers of tetra-chloridocobaltate(II) dianions and 3-amino-2-chloro-pyridinium cations, additionally strengthened by significant π-π stacking of pyridinium rings [interplanar distance 3.389 (3) Å]. The tetra-mers are...

The structure of in situ generated chiral aryl-λ3-iodanes obtained under oxidative reaction conditions was not yet observable with experimental techniques and their proposed structures are purely based on DFT calculations. Herein, we establish vibrational circular dichroism (VCD) spectroscopy as an applicable technique to verify DFT-calculated iodane structures. Based a triazole-substituted iod...

In the crystal structure of the title compound, (C7H11N2)2[Mn(NCS)4(C7H10N2)2], the manganese(II) cations are coordinated by four N-bonded thio-cyanate anions and two N-bonded 4-(dimethyl-amino)-pyridine ligands into discrete complex dianions. For charge balance, two 4-(dimethylamino)pyridine counter cations are present, which do not coordinate to the metal cation. The asymmetric unit consists ...

The conduction of protons in the hydrogen-bonded chain of water molecules (or "proton wire") embedded in the lumen of gramicidin A is studied with molecular dynamics free energy simulations. The process may be described as a "hop-and-turn" or Grotthuss mechanism involving the chemical exchange (hop) of hydrogen nuclei between hydrogen-bonded water molecules arranged in single file in the lumen ...

Solvent-free spin crossover (SCO) iron(III) complex, [FeIII(Him)2(hapen)]SbF6 (Him = imidazole, H2hapen = N,N′-bis(2-hydroxyacetophenylidene)ethylenediamine), is synthesized. The FeIII ion has an octahedral coordination geometry, with N2O2 donor atoms of hapen and N2 atoms of two imidazoles at the axial positions. The saturated five-membered chelate ring of hapen moiety assumes a gauche-type δo...