Design, synthesis, and exploration of antibacterial activity of 6-1,2-oxazin-6-ones.

This study reports the design of 30 6-1,2-oxazin-6-ones against DHFR and PTC antimicrobial targets. Docking compounds 1, 3, 4, 6, and 8 with both enzymes was favorable, outperforming Trimethoprim with DHFR. Therefore, 12 6-1,2-oxazin-6-ones, including the most promising compounds, were synthesized through an aminolysis reaction of β-cyanoketones with hydroxylamine hydrochloride, obtaining moderate to high yields (55-88%).

-Di-chlorido-bis-(secnidazole-κ )copper(II).

The use of acetic acid (HOAc) in a reaction between CuCl·2HO and secnid-azole, an active pharmaceutical ingredient useful in the treatment against a variety of anaerobic Gram-positive and Gram-negative bacteria, affords the title complex, [CuCl(CHNO)]. This compound was previously synthesized using ethanol as solvent, although its crystal structure was not reported [Betanzos-Lara (2013 ▸). , , 94-100].

Crystal structures of -substituted derivatives of 2,6-di-methyl-bromo-benzene with ½ ≤ ' ≤ 4.

The crystal structures of four bromo-arenes based on 2,6-di-methyl-bromo-benzene are reported, which are differentiated according the functional group placed to the Br atom: = CN (4-bromo-3,5-di-methyl-benzo-nitrile, CHBrN), (), = NO (2-bromo-1,3-dimethyl-5-nitro-benzene, CHBrNO), (), = NH (4-bromo-3,5-di-methyl-aniline, CHBrN), () and = OH (4-bromo-3,5-di-methyl-phenol, CHBrO), (). The content of the asymmetric unit is different in each crystal, ' = ½ ( = CN), ' = 1 ( = NO), ' = 2 ( = NH), and ' = 4 ( = OH), and is related to the mol-ecular symmetry and the propensity of to be involved in hydrogen bonding. In none of the studied compounds does the crystal structure feature other non-covalent inter-actions, such as π-π, C-H⋯π or C-Br⋯Br contacts.

Anomalous halogen bonds in the crystal structures of 1,2,3-tri-bromo-5-nitro-benzene and 1,3-di-bromo-2-iodo-5-nitro-benzene.

The title trihalogenated nitro-benzene derivatives, C6H2Br3NO2 and C6H2Br2INO2, crystallize in triclinic and monoclinic cells, respectively, with two mol-ecules per asymmetric unit in each case. The asymmetric unit of the tri-bromo compound features a polarized Br(δ+)⋯Br(δ-) inter-molecular halogen bond. After substitution of the Br atom in the para position with respect to the nitro group, the network of X⋯X halogen contacts is reorganized.

Pelanserin: 3-[3-(4-phenyl-piperazin-1-yl)prop-yl]quinazoline-2,4(1H,3H)-dione.

The title compound, C21H24N4O2, is a potent serotonin 5-HT2 and α1-adrenoceptor antagonist. The n-propyl chain links the quinazolinedione heterocycle and the phenyl-piperazine group in which the benzene ring is equatorially located and the piperazine ring has the expected chair conformation. The dihedral angle between the planes of the benzene ring and the quinazolinedione ring system is 74.

Crystal structure of 6-benzylamino-9-[2-tetrahydropyranyl]-9H-purine.

C17H19O2N5 is monoclinic, P2(1)/n. Unit-cell dimensions at 293 K are a = 10.802(1), b = 24.

Crystal structures of N,N'-(m-tolyl)thiourea and N,N'-(p-tolyl)thiourea.

C15H16N2S is monoclinic [orthorhombic], P2(1)/c [Pbcn]. Unit-cell dimensions at 293 K are a = 9.506(1), b = 7.

Crystal structure of dibenzoyl diselenide.

C14H10O2Se2 is monoclinic, P2(1)/c. The unit-cell dimensions at 293 K are a = 12.795(2), b = 12.

Crystal structure and synthesis of 17alpha-(5-chlorovaleroyloxy)-16beta-methylpregna-4,6-diene-3,20-dione.

C27H37O4Cl is orthorhombic, P2(1)2(1)2(1). The unit-cell dimensions at 293 K are a = 7.1388(15), b = 12.