In the title compound, C(17)H(22)N(4)O(3)S, the dihedral angle between the planes of the thia-diazole and phenyl rings is 63.47 (7)°. The dihedral angle between the thia-diazole ring and the acetamide side chain is 7.72 (9)°. Mol-ecules related by a 2(1) screw axis along the a axis are linked by inter-molecular N-H⋯O hydrogen bonds generating a supra-molecular chain.

In the title mol-ecule, C(5)H(7)N(3)S, the thia-zine ring shows a conformation close to a half-boat. The Cremer & Pople puckering parameters of the thia-zine ring are q2 = 0.4645 (2) Å, θ = 132.4 (3) and ϕ = 285.52 (2)°. The packing is stabilized by inter-molecular N-H⋯N and C-H⋯S inter-actions.

In the title compound, C(15)H(19)Br(3)N(2)O(4)S, the thia-zine ring adopts a distorted half-chair conformation. The enolic H atom is involved in an intra-molecular O-H⋯O hydrogen bond, forming a six-membered ring. In the crystal, the mol-ecules are linked into a three-dimensional network through inter-molecular N-H⋯O, N-H⋯Br and O-H⋯Br hydrogen bonds.

Many enzymes occurring in nature like superoxide dismutase are systems rather too big to be accessible for vibrational and quantum chemical investigations. Thus, enzyme-mimetic model compounds consisting of a biological active metal centre surrounded by a macrocyclic ligand are used to shed light on binding properties of the active metal centre. Far- and mid-range IR spectroscopic investigation...

The crystal of the title compound, C(21)H(23)NO(2), was chosen from a conglomerate formed by a racemic mixture. An intra-molecular hydrogen bond is formed between hy-droxy group and heterocyclic N atom of the aza-bicyclo-[3.2.1]octan-3-one system. The crystal structure is stabilized by C-H⋯O inter-actions between aliphatic C-H groups and the carbonyl O atom. For the title chiral crystal, the hi...

The most refined nucleus-independent chemical shift index (NICS(0)(πzz)) and the extra cyclic resonance energies (ECREs), based on the block localized wave function (BLW) method, show that the aromaticity of all azines is like that of benzene. The same is true for aza-naphthalenes relative to naphthalene. The lower relative energies of isomers with vicinal N's are due to the weakness of NN bond...

Here we describe general flow processes for the synthesis of alkyl and aryl azides, and the development of a new monolithic triphenylphosphine reagent, which provides a convenient format for the use of this versatile reagent in flow. The utility of these new tools was demonstrated by their application to a flow Staudinger aza-Wittig reaction sequence. Finally, a multistep aza-Wittig, reduction ...

In the title compound, C(14)H(11)Cl(2)N(3)S, the thia-zole ring is in an envelope conformation with the -CH(2)- group bonded to the S atom forming the flap. The crystal structure is stabilized by weak inter-molecular C-H⋯Cl and C-H⋯N hydrogen bonds.

In the title compound, C(15)H(12)BrNO(2)S, the dihedral angle between the two aromatic rings is 87.81 (8)°. The five-membered thia-zolidine ring has an envelope conformation, with the S atom displaced by 0.4545 (7) Å from the mean plane of the other four ring atoms. The crystal structure exhibits O-H⋯O, C-H⋯O, C-H⋯Br and C-H⋯ π inter-actions.

The title compound, C(16)H(13)ClFNOS, possesses potent anti-bacterial activity. The overall mol-ecular conformation is described by the dihedral angles of 43.0 (1)° between the 3-chloro-4-methyl-benzene and thia-zolidinone rings, and 88.8 (5)° between the thia-zolidinone and 4-fluoro-benzene rings. The 3-chloro-4-methyl-benzene ring is disordered over two positions with occupancy factors approx...