7-Chloro-3-phenyl­benzo[4,5]thia­zolo[2,3-c][1,2,4]triazole

In the title compound, C14H8ClN3S, the dihedral angle between the approximately planar triple-fused ring system (r.m.s. deviation = 0.065 Å) and the pendant phenyl ring is 62.25 (5)°. In the crystal, mol­ecules are linked into infinite chains along the c-axis direction by C—H⋯N hydrogen bonds. Aromatic π–π stacking inter­actions [centroid–centroid distances = 3.7499 (8) and 3.5644 (8) Å] and weak C—H⋯π inter­actions are also observed

1-(6-Fluoro-1,3-benzothia­zol-2-yl)-3-phenyl-1H-pyrazole-4-carbaldehyde

The asymmetric unit of the title compound, C17H10FN3OS, consists of two crystallographically independent mol­ecules. In one mol­ecule, the pyrazole ring makes dihedral angles of 6.51 (7) and 34.02 (9)°, respectively, with the terminal 1,3-benzothia­zole ring system and the phenyl ring, while in the other mol­ecule these values are 6.41 (8) and 23.06 (9)°. In the crystal, the molecules are linked by weak π–π [centroid–centroid distance = 3.7069 (10) Å] and C—H⋯π inter­actions

2-[5-(4-Meth­oxy­phen­yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-6-methyl-1,3-benzothia­zole

In the title compound, C24H21N3OS, the pyrazole ring makes dihedral angles of 5.40 (7) and 6.72 (8)° with the benzo[d]thiazole ring system and the benzene ring, respectively, and a dihedral angle of 85.72 (8)° with the meth­oxy-substituted benzene ring. In the crystal structure, the mol­ecules are linked by C—H⋯π inter­actions

G3XMP2 INVESTIGATION OF AMINE INVERSION IN ANILINE AND ITS PARA ANILINES

  Objective: This article addresses the inversion dynamics of aniline and para-anilines by G3XMP2 theory and the effect of substituents on the inversion barrier.Methods: The composite G3XMP2 method is used to evaluate the structural parameter, inversion barrier of aniline and para anilines.Results: The investigation shows that the electron donating substituents increase the inversion barrier by mesomeric and hyper conjugative effects. Thus it favours a non-planar structure. Electron withdrawing substituents, however, promote the planar structure by strong inductive effects. Of all the ten substituents studied, amino group yields high inversion barrier and results in a non-planar configuration, while the nitroso group attains low inversion barrier and accounts for the planar structure of amine group.Conclusion: The study concludes that the structure of amine group in aniline molecule is non-planar and its degree of non-planarity is heavily altered by the substituents.Keywords: Inversion barrier, G3XMP2, Aniline, Amino group, PlanarityÂ

1-(6-Fluoro-1,3-benzothiazol-2-yl)-2-(1-phenylethylidene)hydrazine

The asymmetric unit of the title compound, C15H12FN3S, consists of two independent molecules with comparable geometries. In one molecule, the 1,3-benzothiazole ring system (r.m.s. deviation = 0.011 Å) forms a dihedral angle of 19.86 (6)° with the phenyl ring. The corresponding r.m.s. deviation and dihedral angle for the other molecule are 0.014 Å and 22.32 (6)°, respectively. In the crystal, molecules are linked via N—H...N, C—H...F and C—H...N hydrogen bonds into a three-dimensional network. The crystal studied was a non-merohedral twin with a refined BASF value of 0.301 (2)