The title compound, C(17)H(18)N(6)O(2)·0.5CH(3)OH, exists in the double keto form and adopts a highly puckered geometry, stabilized by intra-molecular N-H⋯O and N-H⋯N hydrogen bonds. Inter-molecular N-H⋯N hydrogen bonds and π-π stacking inter-actions [centroid-centroid separation = 3.654 (1) Å] assemble the mol-ecules into chains running in the [111] direction. The methanol solvent mol-ecule is...

Using density functional molecular dynamics simulations, we study the equation of state for hydrogen-helium mixtures at conditions of giant planet interiors of 0.2−2.3 g cm−3 and 1000−80000 K for a typical helium mass fraction of 0.245. In addition to computing internal energy and pressure, we determine the entropy by applying a thermodynamic integration technique in the presence of electronic ...

In the crystal structure of the title compound, C(6)H(16)N(2)O(3) (2+)·SO(4) (2-), each cation forms three O-H⋯O and five N-H⋯O hydrogen bonds to six neighbouring sulfate anions. In addition, interlinking of the cations by N-H⋯O interactions is also observed. The cyclo-hexane ring adopts a chair conformation with two axial hy-droxy groups. Although the separation of 2.928 Å is almost ideal for ...

In the title compound, (C9H8N)4[Te2V8O28]·8H2O, the com-plete heteropolyanion is generated by a crystallographic inversion centre. One of the two quniolinium ions forms an N-H⋯Op (p = polyoxidometallate) hydrogen bond and the other an N-H⋯Ow (w = water) hydrogen bond. The water mol-ecules further link the components by O-H⋯Op and O-H⋯Ow hydrogen bonds. A number of C-H⋯O inter-actions and aromat...

The mol-ecule of the title compound, C(12)H(10)N(4)O(4), displays an E configuration about the C=N bond. The dihedral angle between the benzene and isoxazole rings is 1.36 (5)° and the mol-ecular conformation is stabilized by the an intra-molecular C-H⋯N hydrogen bond. In the crystal structure, centrosymmetrically related mol-ecules are connected by pairs of N-H⋯O hydrogen bonds into dimers, wh...

In the title compound, C15H15NO2, the dihedral angle between the aromatic rings is 5.86 (6)°, and an intra-molecular N-H⋯O hydrogen bond generates an S(6) motif, which helps to stabilize the enamine-keto tautomer. An intra-molecular O-H⋯O hydrogen bond also occurs. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R 2 (2)(10) loops. A C-H⋯O inter-action links the...

The asymmetric unit of the title compound, C(5)H(7)N(2) (+)·C(2)F(3)O(2) (-), contains four independent 2-amino-pyridinium cations and four independent trifluoro-acetate anions. In the crystal structure, these ions are linked by N-H⋯O hydrogen bonds, forming four cation-anion pairs each containing an R(2) (2)(8) ring motif. The ion pairs are linked into two independent chains along [100] by N-H...

Crystals of the title compound, C(57)H(85)N(9)O(9)·CH(4)O, the methanol solvate of a nine peptide polypeptide, cyclo-(Pro-Pro-Phe-Phe-Leu-Ile-Ile-Leu-Val), were obtained after separation of the cyclic peptide from flax oil. The cyclo-linopeptide A (CLP-A) mol-ecules are linked in chains along the a axis by N-H⋯O hydrogen bonds. Each methanol O atom is hydrogen bonded to one O atom and two N-H g...

In the title pyridine herbicide {systematic name: 2-[(4-amino-3,5-di-chloro-6-fluoro-pyridin-2-yl)-oxy]acetic acid}, C7H5Cl2FN2O3, the mean plane of the carb-oxy-lic acid substituent and the pyridyl ring plane subtend a dihedral angle of 77.5 (1)°. In the crystal, pairs of O-H⋯O hydrogen bonds form inversion dimers with R22(8) ring motifs. These are extended into chains along [011] by N-H⋯F hyd...

In the title compound, C7H6FNO2, the mol-ecule is almost planar (r.m.s. deviation for the non-H atoms = 0.015 Å) and an intra-molecular N-H⋯O hydrogen bond closes an S(6) ring. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R2(2)(8) loops. Weak N-H⋯F hydrogen bonds, short F⋯F contacts [2.763 (2) Å] and aromatic π-π stacking inter-actions [centroid-centroid sep...