Om. Peeters et al., STRUCTURE AND ABSOLUTE-CONFIGURATION OF 2,4-TRIAZOL-1-YL)METHYL]-1-METHYL-1H-BENZOTRIAZOLE (VOROZOLE) AND ITS HYDROBROMIDE MONOHYDRATE()), Acta crystallographica. Section C, Crystal structure communications, 49, 1993, pp. 1958-1961
The orophenyl)(1H-1,2,4-triazol-1-yl)methyl]-1-methyl- 1H-benzotriazol
e base (I) and its hydrobromide salt (II) show similar bond angles exc
ept for the C-N-C angle of the 1,2,4-triazolyl moiety, which is smalle
r in (I) than in (II) because of the presence of the lone-pair electro
ns on the N atom of (I). The molecular conformation of both structures
is different, the dihedral angles between the planar moieties are 105
.3 (2), 84.6 (1) and 81.3 (1)degrees in (I) and 110.4 (2), 79.2 (2) an
d 108.8 (2)degrees in (II). The absolute configuration at the central
chiral C atom of both molecules is S.