In the title compound, C(19)H(16)N(4)S(4), the mol-ecules exhibit a butterfly conformation, where the thia-diazole and attached benzene rings in two wings are almost coplanar, with dihedral angles of 0.8 (3) and 0.9 (3)°, respectively, while the two thia-diazole rings form a dihedral angle of 46.3 (3)°.

In the title compound, C(14)H(17)NO(5)S, the thia-zine ring adopts a half-chair conformation. The mol-ecule exhibits an intra-molecular O-H⋯O hydrogen bond, which forms a six-membered S(6) ring motif. The planes of the benzene and thia-zine rings are inclined at a dihedral angle of 15.30 (12)°.

deuterating reagent ultimately becomes detached from the complex, with the net effect of one hydrogen atom being replaced with a deuterium atom. This H/D exchange process may repeat multiple times in the gas phase. Other pathways that are independent of the charge site and involve the interaction of the deuterating reagent directly with the labile hydrogen atom are typically higher in energy an...

The title mol-ecule, C(8)H(6)BrNS(2), is almost planar with a dihedral angle of 0.9 (1)° between the benzene and thia-zole rings. The values of the geometry-based index of aromaticity (HOMA) and the nucleus-independent chemical shift (NICS) for the two cyclic fragments of the title mol-ecule are 0.95 and -9.61, respectively, for the benzene ring, and 0.69 and -7.71, respectively, for the thia-z...

In the crystal structure of the title compound, C(21)H(24)F(2)N(2)O(2), there are two intra-molecular O-H⋯N hydrogen bonds involving the N atoms of the imidazolidine ring and the hy-droxy groups. The crystal studied was a meso compound obtained by the reaction of the aminal (2S,7R,11S,16R)-1,8,10,17-tetra-aza-penta-cyclo-[8.8.1.1(8,17).0(2,7).0(11,16)]cosane with 4-fluoro-phenol. The imidazolid...

In the title compound, C(17)H(16)BrN(3)O(2)S, the two fused rings are twisted by a dihedral angle of 6.61 (15)°. The thia-zine ring adopts a sofa conformation. The toluene ring is oriented at dihedral angles of 15.5 (2) and 20.6 (2)° with respect to the bromo-benzene and thia-zine rings, respectively. The benzyl-idene system is approximately planar [r.m.s. deviation = 0.0388 Å]. In the cyrstal,...

In the title compound, C(9)H(11)NOS, the thia-zolidinyl ring is almost perpendicular to the phenyl ring with N-C-C-C torsion angles of 71.7 (2) and 107.1 (2)°. In the crystal, mol-ecules are connected via N-H⋯O and O-H⋯N hydrogen bonds, forming layers.

In the title compound, C(10)H(6)FNO(2)S, the benzene and thia-zolidine rings make a dihedral angle of 7.52 (3)°. Intra-molecular C-H⋯O and C-H⋯S hydrogen bonds result in the formation of nearly planar five- and six-membered rings; the adjacent rings are nearly coplanar. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules.

The excited-state energies of aza-boron-dipyrromethene (Aza-BODIPY) derivatives are investigated with Time-Dependent Density Functional Theory (TD-DFT), with twin goals. On the one hand, a pragmatic, yet efficient, computational protocol is defined in order to reach rapidly semi-quantitative estimates of the λ(max) of these challenging dyes. It turned out that a PCM-TD-BMK/6-311+G(2d,p)//PCM-PB...

In the title compound, C(16)H(20)N(2)O(3)S, the thia-zolidine ring is approximately planar [maximum deviation = 0.020 (2) Å] and forms a dihedral angle of 86.20 (11)° with the benzene ring. The mean plane through the propanamide unit forms dihedral angles of 88.54 (12) and 76.36 (12)°, respectively, with the thia-zolidine and benzene rings. In the crystal structure, mol-ecules are linked into c...