The pyridine N atom of the cation in the title hydrated salt, C(13)H(11)N(2) (+)·NO(3) (-)·H(2)O, is protonated; the N atom of the NH(2) group shows a planar conformation. The former N atom is hydrogen bonded to a water mol-ecule. The amino group is involved in three N-H⋯O hydrogen bonds with two neighboring nitrate anions. The water mol-ecule is hydrogen bonded to two adjacent nitrate anions. ...

Density functional theory (DFT) calculations were performed to investigate the effects of a carbon nanotube (CNT) on the properties of the fluorouracil (F-Uracil) anticancer drug. To achieve the purpose, a molecular model including both of F-Uracil and CNT molecules was created to represent the CNT@F-Uracil compound. The optimized parameters indicated that the new compound could show new proper...

In the mol-ecule of the title compound, C(12)H(12)N(4)O, a C atom and an N atom of the benzimidazole fused-ring portion are part of a seven-membered ring; this ring adopts a boat-shaped conformation (with the fused-ring atoms representing the stern and the sp(3)-hybridized C atom the prow). The amino group is a hydrogen-bond donor to the imidazole group of an inversion-related mol-ecule, the pa...

The anion of the title salt, (C(10)H(10)NO)[Zn(C(10)H(8)NO)I(2)]·CH(3)OH, has its metal atom N,O-chelated by the deprotonated 2-methyl-8-hy-droxy-quinoline ligand. The hy-droxy unit of the cation is a hydrogen-bond donor to the alkoxide O atom of the tetra-hedrally coordinated anion, whereas the ammonium cation acts as a hydrogen-bond donor to the methano-lic O atom. In the crystal, adjacent io...

In the anion of the title salt hydrate, H5N2+·C7H5N2O4-·2H2O, the carboxyl-ate and nitro groups lie out of the plane of the benzene ring to which they are bound [dihedral angles = 18.80 (10) and 8.04 (9)°, respectively], and as these groups are conrotatory, the dihedral angle between them is 26.73 (15)°. An intra-molecular amino-N-H⋯O(carboxyl-ate) hydrogen bond is noted. The main feature of th...

In the title compound, C(17)H(16)N(2)O(3), the seven-membered diazepine ring adopts a boat conformation with the hy-droxy-substituted C atom at the prow and fused benzene ring C atoms at the stern. The phenyl substituent occupies an equatorial position. The amino group of the ring system is a hydrogen-bond donor to the oxo O atom of an inversion-related mol-ecule, and the hy-droxy group is a hy...

The title compound, C(14)H(11)ClFN(3)O·H(2)O, exists in an E conformation with respect to the N=C bond. The pyridine ring forms a dihedral angle of 5.00 (9)° with the benzene ring. In the crystal, the ketone O atom accepts one O-H⋯O and one C-H⋯O hydrogen bond, the water O atom accepts one N-H⋯O and two C-H⋯O hydrogen bonds and the pyridine N atom accepts one O-H⋯N hydrogen bond, forming layers...

In the title compound, C(5)H(8)N(3) (+)·C(4)H(5)O(4) (-), the pyridine N atom of the 3,4-diamino-pyridine mol-ecule is protonated. The protonated N atom participates in an N-H⋯O hydrogen bond to a succinate O atom of the singly deprotonated succinate anion. Each of the two amino groups are hydrogen-bonded to the O atoms of two different sets of succinate groups.. The crystal structure is furthe...

The two aromatic rings of the title compound, C(11)H(13)N(3)O(2)S, are inclined at an angle of 47.81 (4)°. The N atom of the amino unit is pyramidally coordinated; one H atom inter-acts with the sulfamyl O atom of an adjacent mol-ecule, forming a centrosymmetric hydrogen-bonded dimer. The dimers are linked by N-H⋯N hydrogen bonds, generating a three-dimensional network.

The anion of the title salt, (C(10)H(10)NO)[ZnBr(2)(C(10)H(8)NO)]·CH(3)OH, has its metal atom N,O-chelated by the deprotonated 2-methyl-8-hy-droxy-quinoline ligand. The hy-droxy unit of the cation is a hydrogen-bond donor to the alkoxide O atom of the tetra-hedrally coordinated anion, whereas the ammonium cation is a hydrogen-bond donor to the methano-lic O atom. In the crystal, adjacent ion pa...