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Amino-guanidinium hydrogen fumarate.

ABSTRACT: The title compound, CH(7)N(4) (+)·C(4)H(3)O(4) (-), is a molecular salt in which the amino-guanidinium cations and fumarate monoanions are close to planar, with maximum deviations of 0.011?(1) and 0.177?(1)?Å, respectively. The crystal packing is stabilized by inter-molecular N-H?O and O-H?O hydrogen bonds.

SUBMITTER: Murugavel S

PROVIDER: S-EPMC2968477 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature

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Amino-guanidinium hydrogen fumarate.

Murugavel Swaminathan S Ganesh Gnanavelu G Subbiah Pandi Arunachalathevar A Govindarajan Subbiah S Selvakumar Rajendran R

Acta crystallographica. Section E, Structure reports online 20090218 Pt 3

The title compound, CH(7)N(4) (+)·C(4)H(3)O(4) (-), is a molecular salt in which the amino-guanidinium cations and fumarate monoanions are close to planar, with maximum deviations of 0.011 (1) and 0.177 (1) Å, respectively. The crystal packing is stabilized by inter-molecular N-H⋯O and O-H⋯O hydrogen bonds. ...[more]

PMID: 21582207

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Amino-guanidinium hydrogen succinate.

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Project description:The structure of ebastinium hydrogen fumarate {systematic name: 1-[4-(4-tert-butyl-phen-yl)-4-oxobut-yl]-4-(di-phenyl-meth-oxy)piperidin-1-ium (E)-3-carb-oxy-1-hy-droxy-prop-2-en-1-olate}, C32H40NO2 +·C4H3O4 -, a 1:1 salt formed in the reaction between ebastine and fumaric acid is presented. All examined crystals were found to be twinned by pseudo-merohedry. The structure is extensively disordered, with over half (20 out of 35) its non-hydrogen atoms modelled as lying over two sets of sites. In the crystal, cation-anion pairs are linked by a strong N-H⋯O hydrogen bond [N⋯O = 2.697 (11) Å]. These units inter-act via weaker C-H⋯O and C-H⋯π contacts to form layers lying parallel to the bc plane. The hydrogen fumarate anions are linked by a very short O-H⋯O hydrogen bond [O⋯O = 2.5402 (17) Å], augmented by weak C-H⋯O contacts into pairs of R 2 2(6) ring motifs to form chains that extend parallel to the b-axis direction. Comparisons to similar crystal structures are presented.

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Hydrogen-bond-mediated structural variation of metal guanidinium formate hybrid perovskites under pressure.

Project description:The hybrid perovskites are coordination frameworks with the same topology as the inorganic perovskites, but with properties driven by different chemistry, including host-framework hydrogen bonding. Like the inorganic perovskites, these materials exhibit many different phases, including structures with potentially exploitable functionality. However, their phase transformations under pressure are more complex and less well understood. We have studied the structures of manganese and cobalt guanidinium formate under pressure using single-crystal X-ray and powder neutron diffraction. Under pressure, these materials transform to a rhombohedral phase isostructural to cadmium guanidinium formate. This transformation accommodates the reduced cell volume while preserving the perovskite topology of the framework. Using density-functional theory calculations, we show that this behaviour is a consequence of the hydrogen-bonded network of guanidinium ions, which act as struts protecting the metal formate framework against compression within their plane. Our results demonstrate more generally that identifying suitable host-guest hydrogen-bonding geometries may provide a route to engineering hybrid perovskite phases with desirable crystal structures. This article is part of the theme issue 'Mineralomimesis: natural and synthetic frameworks in science and technology'.

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Project description:The title compound, (CH6N3)7H9[PtMo6O24]2·7H2O, containing the well-known Anderson-type heteropolyoxomolybdate, was obtained by recrystallization of its powdered guanidinium salt. The protonated O atoms in the polyanion were confirmed by electron-density maps, inter-polyanion hydrogen bonds and bond-valance sums (BVS). The {[H4.5PtMo6O24]2}(7-) polyanion is the same as that already characterized in K7[H4.5PtMo6O24]2·11H2O [space group P-1; Lee & Joo (2010 ▶). Acta Cryst. E66, i8-i9]. The heteropolyanions form inversion-generated dimers, {[H4.5PtMo6O24]2}(7-), held together by each of the four μ3-O-H⋯μ1-O, two μ2-O-H⋯μ2-O hydrogen bonds and one centrosymmetric μ3-O-H-μ3-O hydrogen bond. The H atom of the centrosymmetric hydrogen bond is located on an inversion centre. One guanidinium ion and one water mol-ecule are equally disordered about a twofold rotation axis.

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Aromatic Amino Acids-Guanidinium Complexes through Cation-? Interactions.

Project description:Continuing with our interest in the guanidinium group and the different interactions than can establish, we have carried out a theoretical study of the complexes formed by this cation and the aromatic amino acids (phenylalanine, histidine, tryptophan and tyrosine) using DFT methods and PCM-water solvation. Both hydrogen bonds and cation-? interactions have been found upon complexation. These interactions have been characterized by means of the analysis of the molecular electron density using the Atoms-in-Molecules approach as well as the orbital interactions using the Natural Bond Orbital methodology. Finally, the effect that the cation-? and hydrogen bond interactions exert on the aromaticity of the corresponding amino acids has been evaluated by calculating the theoretical NICS values, finding that the aromatic character was not heavily modified upon complexation.

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Project description:Many ions are known to affect the activity, stability, and structural integrity of proteins. Although this effect can be generally attributed to ion-induced changes in forces that govern protein folding, delineating the underlying mechanism of action still remains challenging because it requires assessment of all relevant interactions, such as ion-protein, ion-water, and ion-ion interactions. Herein, we use two unnatural aromatic amino acids and several spectroscopic techniques to examine whether guanidinium chloride, one of the most commonly used protein denaturants, and tetrapropylammonium chloride can specifically interact with aromatic side chains. Our results show that tetrapropylammonium, but not guanidinium, can preferentially accumulate around aromatic residues and that tetrapropylammonium undergoes a transition at ?1.3 M to form aggregates. We find that similar to ionic micelles, on one hand, such aggregates can disrupt native hydrophobic interactions, and on the other hand, they can promote ?-helix formation in certain peptides.

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