The asymmetric unit of the title compound, C(8)H(9)NOS, contains two independent mol-ecules with the meth-oxy groups oriented in opposite conformations. The mean planes of the carbothio-amide groups are tilted by 7.88 (15) and 11.16 (9)° from the mean planes of the benzene rings. In the crystal, the mol-ecules form dimers via intermolecular N-H⋯S inter-molecular hydrogen bonds, resulting in eig...

The distorted octa-hedral geometry about the Sn(IV) atom in the title compound, [Sn(C(6)H(5))(2)(C(14)H(19)N(4)S)Cl], is defined by the N,N,S-tridentate Schiff base ligand, two mutually trans ipso-C atoms of the Sn-bound phenyl groups, and the Cl atom which is trans to the azo N atom. The two five-membered chelate rings and pyridyl ring are almost coplanar with the dihedral angle between the ou...

The equilibrium molecular structure of the decasilsesquioxane, Si(10)O(15)H(10), in the gas phase has been determined by gas electron diffraction. Molecular dynamics calculations were used to give amplitudes of vibration and differences between interatomic distances in the equilibrium structure and the vibrationally averaged distances that are given directly by the diffraction data. The molecul...

In the title compound, C(14)H(21)N(3)OS, inter-molecular N-H⋯O inter-actions generate ten-membered rings with R(2) (2)(10) ring motifs, whereas N-H⋯S inter-actions generate eight, 14- and 16-membered rings with R(2) (2)(8), R(4) (4)(14) and R(4) (4)(16) ring motifs, respectively. There are weak intra-molecular N-H⋯π inter-actions which might influence the conformation of the mol-ecule. The comp...

Substitution of two or four carbon atoms by nitrogen in the corannulene molecule as a carbon nanostructure was done and the obtained structures were optimized at MP2/6-31G(d) level of theory. Calculations of the nucleus-independent chemical shift (NICS) were performed to analyze the aromaticity of the corannulene rings and its derivatives upon doping with N at B3LYP/6-31G(d) level of theory. Re...

The five-membered ring in the title imidazolidinone derivative, C(11)H(12)N(2)O(2)S, adopts an envelope conformation with the S-bound C atom being the flap atom. Overall, the mol-ecule has a U-shaped conformation as both rings are folded towards each other [dihedral angle = 31.66 (6)°]. An eight-membered amide {⋯HNCO}(2) synthon leads to hydrogen-bonded dimeric aggregates in the crystal: these ...

The anion of the title salt, 2[C(NH(2))(3)](+)·C(2)N(8)O(2) (2-), lies on a center of inversion and its two five-membered rings are coplanar. The guanidinium cation forms N-H⋯O and N-H⋯N hydrogen bonds to the anion, generating an eight-membered ring. Other hydrogen bonds lead to the formation of a three-dimensional network.

A series of sixand eight-membered ring-fused aminothiophenes 1-8 was investigated in terms of the height of the rotational barrier of the amino group by dynamic H NMR spectroscopy and quantum chemical methods. The restricted rotation around the N-C(sp) bond depends only on steric influences of the fused ring. The compounds with the eight-membered fused ring show a decreased barrier to rotation....

The mol-ecular structure of the title compound, C28H22N2O6S2·0.5CH3COOH, is built up from three fused rings, two six and one eight membered. The eight-membered ring shows a boat conformation and the dihedral angle between the two benzene groups attached thereto is 66.43 (11)°, resulting in a V-shaped geometry. Two tosyl substituents are bound to the N atoms. The planes through the tolyl rings a...