Collect. Czech. Chem. Commun. 1986, 51, 1864-1873

The crystal and electron structure of 3-benzylbenzothiazolium bromide

Eleonóra Kellöa, Viktor Kettmanb, Stanislav Miertuša, Viktor Vrábela and Václav Konečnýc

a Department of Analytical Chemistry, Slovak Technical University, 812 37 Bratislava
b Department of Analytical Chemistry, Faculty of Pharmacy, Comenius University, 880 37 Bratislava
c Research Institute of Chemical Technology, 831 06 Bratislava


3-Benzylbenzothiazolium bromide forms colourless needle-like crystals of monoclinic system, space group P21/c, with cell parameters a = 8.315(6), b = 12.323(9), c = 13.140(11) . 10-10 m, β = 103.79(6)0, and Z = 4. The phase problem was solved by heavy atom method and structure was refined by full matrix least-squares method with anisotropic thermal parameters to final R = 0.105 and wR = 0.113. The crystal structure is formed by monomer non-centrosymmetric units, among them weak non-bonding interactions of type Br...S, Br...N and also intermolecular interactions of van der Waals type C...S, C...N, C...C, and C...H-C are observed. Values of angles C6N1C8 122.2(6)°, C7N1C8 122.5(7)°, and C6N1C7 115.4(7)° correspond to sp2 type of nitrogen hybridization and they support its trigonal planar configuration. The CNDO/2 quantum chemistry method for electron structure calculation was used. Calculations were concentrated to partial optimization of two dihedral angles and to evaluation of indices describing the electron density distribution in the molecule of the title compound. The torsion angles for the most stable conformation are in a good agreement with the X-ray structure analysis results.