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Naloxegol hydrogen oxalate displaying a hydrogen-bonded layer structure.

ABSTRACT: In the salt (5α,6α)-6-[(2,5,8,11,14,17,20-hepta-oxadocosan-22-yl)-oxy]-3,14-dihy-droxy-17-(prop-2-en-1-yl)-4,5-ep-oxy-morphinan-17-ium hydrogen oxalate, C34H54NO11+·C2HO4- the polyether unit of the naloxegol cation adopts the shape of a squashed open letter 'O'. In the crystal, the hydrogen oxalate anions are linked into a chain by O-H⋯O hydrogen bonds. Each naloxegol unit is hydrogen bonded to three hydrogen oxalate ions via two O-H⋯O and one N-H⋯O inter-actions. The resulting hydrogen-bonded two-dimensional layer structure is 3,5-connected and has the 3,5 L50 topology.

SUBMITTER: Gelbrich T

PROVIDER: S-EPMC5946971 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Iclaprim mesylate displaying a hydrogen-bonded mol-ecular tape.

Project description:The title compound, 2,6-di-amino-5-[(2-cyclo-propyl-7,8-dimeth-oxy-2H-1-benzo-pyran-5-yl)meth-yl]pyrimidin-1-ium methane-sulfonate, C19H23N4O3 +·CH3O3S-, is a salt made up from a protonated iclaprim mol-ecule and a mesylate anion. The pyrimidine and chromene units of the iclaprim mol-ecule form an orthogonal arrangement [inter-planar angle of 89.67 (6)°], and the 3-nitro-gen position of the pyrimidine ring is protonated. Four distinct N-H⋯O inter-actions and an additional N-H⋯N hydrogen bond connect iclaprim and mesylate mol-ecules to one another, resulting in an infinite hydrogen-bonded mol-ecular tape structure. The central section of the tape is formed by a sequence of fused hydrogen-bonded rings involving four distinct ring types.

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Hydrogen-bonded frameworks for molecular structure determination.

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Crystal structure of iso-butyl-ammonium hydrogen oxalate hemihydrate.

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| S-EPMC4257255 | biostudies-literature

Crystal structure of (ferrocenylmeth-yl)di-methyl-ammonium hydrogen oxalate.

Project description:The crystal structure of the title salt, [Fe(C5H5)(C8H13N)](HC2O4), consists of discrete (ferrocenylmeth-yl)di-methyl-ammonium cations and hydrogen oxalate anions. The anions are connected through a strong O-H⋯O hydrogen bond, forming linear chains running parallel to [100]. The cations are linked to the anions through bifurcated N-H⋯(O,O') hydrogen bonds. Weak C-H⋯π inter-actions between neighbouring ferrocenyl moieties are also observed.

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| S-EPMC3275175 | biostudies-literature

Hydrogen-Bonded Organic Framework Structure: A Metal-Free Electrocatalyst for the Evolution of Hydrogen.

Project description:The hydrogen-bonded organic frameworks (HOFs) have gained significant attention due to their various alluring applications in the fascinating field of supramolecular chemistry. Herein, we report the electrocatalytic activity of HOFs toward the hydrogen evolution reaction (HER) by utilizing the molecular adduct of cyanuric and trithiocyanuric acid with various organic substrates (melamine and 4,4'-bipyridine). Both the experimental and theoretical findings provide insights and validate the electrocatalytic activity toward HER applications. This work contributes significantly to designing novel highly efficient metal-free HOF-based electrocatalysts for the HER.

| S-EPMC9260925 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate.

Project description:The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C2H4N3 +·C2HO4 - (I), comprises one 1,2,4-triazolium cation and one hydrogen oxalate anion. In the crystal, the hydrogen oxalate anions are linked by O-H⋯O hydrogen bonds into chains running parallel to [100]. In turn, the anionic chains are linked through the 1,2,4-triazolium cations by charge-assisted +N-H⋯O- hydrogen bonds into sheets aligned parallel to (01). The sheets are further stacked through π-π inter-actions between the 1,2,4-triazolium rings [centroid-to-centroid distance = 3.642 (3) Å, normal distance = 3.225 (3) Å, slippage 1.691 Å], resulting in the formation of a three-dimensional supra-molecular network. Hirshfeld surface analysis of the title salt suggests that the most significant contributions to the crystal packing are by H⋯O/O⋯H and H⋯N/N⋯H contacts involving the hydrogen bonds.

| S-EPMC7001815 | biostudies-literature

Hydrogen-bonded co-crystal structure of benzoic acid and zwitterionic l-proline.

Project description:The title compound [systematic name: benzoic acid-pyrrolidin-1-ium-2-carboxyl-ate (1/1)], C7H6O2·C5H9NO2, is an example of the application of non-centrosymmetric co-crystallization for the growth of a crystal containing a typically centrosymmetric component in a chiral space group. It co-crystallizes in the space group P212121 and contains benzoic acid and l-proline in equal proportions. The crystal structure exhibits chains of l-proline zwitterions capped by benzoic acid mol-ecules which form a C(5)[R33(11)] hydrogen-bonded network along [100]. The crystal structure is examined and compared to that of a similar co-crystal containing l-proline zwitterions and 4-amino-benzoic acid.

| S-EPMC5347056 | biostudies-literature

Allyl-ammonium hydrogen oxalate hemihydrate.

Project description:In the title hydrated mol-ecular salt, C3H8N(+)·C2HO4 (-)·0.5H2O, the water O atom lies on a crystallographic twofold axis. The C=C-C-N torsion angle in the cation is 2.8?(3)° and the dihedral angle between the CO2 and CO2H planes in the anion is 1.0?(4)°. In the crystal, the hydrogen oxalate ions are linked by O-H?O hydrogen bonds, generating [010] chains. The allyl-ammonium cations bond to the chains through N-H?O and N-H?(O,O) hydrogen bonds. The water mol-ecule accepts two N-H?O hydrogen bonds and makes two O-H?O hydrogen bonds. Together, the hydrogen bonds generate (100) sheets.

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Crystal structure of di-methyl-ammonium hydrogen oxalate hemi(oxalic acid).

Project description:Single crystals of the title salt, Me2NH2 (+)·HC2O4 (-)·0.5H2C2O4, were isolated as a side product from the reaction involving Me2NH, H2C2O4 and Sn(n-Bu)3Cl in a 1:2 ratio in methanol or by the reaction of the (Me2NH2)2C2O4 salt and Sn(CH3)3Cl in a 2:1 ratio in ethanol. The asymmetric unit comprises a di-methyl-ammonium cation (Me2NH2 (+)), an hydrogenoxalate anion (HC2O4 (-)), and half a mol-ecule of oxalic acid (H2C2O4) situated about an inversion center. From a supra-molecular point of view, the three components inter-act together via hydrogen bonding. The Me2NH2 (+) cations and the HC2O4 (-) anions are in close proximity through bifurcated N-H?(O,O) hydrogen bonds, while the HC2O4 (-) anions are organized into infinite chains via O-H?O hydrogen bonds, propagating along the a-axis direction. In addition, the oxalic acid (H2C2O4) mol-ecules play the role of connectors between these chains. Both the carbonyl and hydroxyl groups of each diacid are involved in four inter-molecular inter-actions with two Me2NH2 (+) and two HC2O4 (-) ions of four distinct polymeric chains, via two N-H?O and two O-H?O hydrogen bonds, respectively. The resulting mol-ecular assembly can be viewed as a two-dimensional bilayer-like arrangement lying parallel to (010), and reinforced by a C-H?O hydrogen bond.

| S-EPMC4420082 | biostudies-other

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