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 74.1 (1)°. In the crystal, mol-ecules form centrosymmetric dimers through R 2 (2)(8) hydrogen-bonded rings involving the amine and one carbonyl group of the quinazolinedione moiety. These dimers are extended into chains extending along the a-axis direction through expanded centrosymmetric cyclic C-H⋯O associations involving the second carbonyl group, giving R 2 (2)(20) and R 1 (2)(7) motifs.

trans-Di-chlorido-bis-(secnidazole-κN 3)copper(II).

The use of acetic acid (HOAc) in a reaction between CuCl2·2H2O 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, [CuCl2(C7H11N3O3)2]. This compound was previously synthesized using ethanol as solvent, although its crystal structure was not reported [Betanzos-Lara et al. (2013 ▸). Inorg. Chim. Acta, 397, 94-100]. In the mol-ecular complex, the Cu2+ cation is situated at an inversion centre and displays a square-planar coordination environment. There is a hydrogen-bonded framework based on inter-molecular O-H⋯Cl inter-actions, characterized by H⋯Cl separations of 2.28 (4) Šand O-H⋯Cl angles of 175 (3)°. The resulting supra-molecular network is based on R2 2 (18) ring motifs, forming chains in the [010] direction.

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

This study reports the in silico design of 30 6H-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 6H-1,2-oxazin-6-ones, including the most promising compounds, were synthesized through an aminolysis reaction of ß-cyanoketones with hydroxylamine hydrochloride, obtaining moderate to high yields (55-88%). Subsequently, antibacterial studies were conducted against five bacteria: four Gram-positive MRSA (ATCC 43300 and three clinical isolates) and one Gram-negative (E. coli ATCC 25922). Compounds 1, 2, 3, 4, 6, and 8 inhibited bacterial growth with MIC values ranging from 3.125 to 200 µg mL-1. Compound 1 showed better activity against Gram-positive bacteria than Linezolid. Toxicity assays indicated no adverse effects of the active oxazinones in silico and in vitro. This study demonstrated the antibacterial potential of the selected 6H-1,2-oxazin-6-ones against resistant human pathogenic bacteria.

Crystal structures of p-substituted derivatives of 2,6-di-methyl-bromo-benzene with ½ ≤ Z' ≤ 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 X placed para to the Br atom: X = CN (4-bromo-3,5-di-methyl-benzo-nitrile, C9H8BrN), (1), X = NO2 (2-bromo-1,3-dimethyl-5-nitro-benzene, C8H8BrNO2), (2), X = NH2 (4-bromo-3,5-di-methyl-aniline, C8H10BrN), (3) and X = OH (4-bromo-3,5-di-methyl-phenol, C8H9BrO), (4). The content of the asymmetric unit is different in each crystal, Z' = ½ (X = CN), Z' = 1 (X = NO2), Z' = 2 (X = NH2), and Z' = 4 (X = OH), and is related to the mol-ecular symmetry and the propensity of X 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. Two inter-molecular polarized halogen bonds are then observed, which present the uncommon polarization Br(δ+)⋯I(δ-): the more electronegative site (Br) behaves as a donor and the less electronegative site (I) as an acceptor for the charge transfer.

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 = 24.085(2), c = 12.933(1)A, beta = 106.119(6) degrees, V = 3232.4(6)A3, Dx = 1.271 g/cm3, and Z = 8. The R value is 0.068 for 3017 observed reflections. There are two independent molecules in the asymmetric unit, denoted by A and B. In A, the dihedral angle between the adenine moiety and the phenyl ring is 73.2(3)degrees [in B, the angle is 83.9(2)degrees]. For A, the tetrahydropyranyl ring adopts a half-chair conformation [for B, chair conformation]. The packing in the crystal is entirely due to van der Waals forces.

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 = 12.9836(14), c = 26.665(10)A, V = 2471.5(10)A3, Dx = 1.239 g/cm3, and Z = 4. The R value is 0.070 for 1458 observed reflections. The A, B, C and D rings occur in distorted envelope, distorted half-chair, chair, and envelope and a half-chair conformations. The molecules in the crystal are packed at the normal van der Waals distances.

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 = 7.629(1), c = 20.077(1)A, beta = 99.93(1) degrees, V= 1434.2(2)A(3), D(x) = 1.187 g/cm3, and Z = 4 [a = 11.806(2), b = 13.954(2), c = 8.466(1)A, V = 1394.7(3)A(3), D(x) = 1.221 g/cm3, and Z = 8]. The R value is 0.049 [0.045] for 1620 [1229] observed reflections. The dihedral angle between the tolyl rings is 53.6(1) degrees [47.9(1)degrees]. The crystal structures are stabilized by N-H...S hydrogen bonds and van der Waals forces.