1-Benzyl-3-(2-furoyl)thiourea

In the title compound, C13H12N2O2S, the dihedral angle between the two aromatic ring planes is 87.52 (12)degrees. The molecule shows an intramolecular N-H center dot center dot center dot O hydrogen bond. The crystal structure is stabilized by intermolecular N-H center dot center dot center dot S and C-H center dot center dot center dot O hydrogen bonding.

Tris(N-benzoyl-N ',N ''-diphenylthioureato-kappa O-2,S)cobalt(III)

In the title compound, [Co(C20H15N2OS)(3)], the Co-III atom is coordinated by the S and O atoms of three N-benzoyl-N',N'-diphenylthiourea ligands in a slightly distorted octahedral geometry. The O and S atoms are in cis positions, while the positions between the O and S atoms are trans.

1-Furoyl-3-methyl-3-phenylthiourea

The title compound, C13H12N2O2S, crystallizes with two independent molecules in the asymmetric unit. The two molecules differ in the conformation of the thiocarbonyl and carbonyl groups, and show the typical geometric parameters of substituted thiourea derivatives. The crystal structure is mainly stabilized by intermolecular N-H center dot center dot center dot O hydrogen bonding.

Low-temperature study of a new nevirapine pseudopolymorph

The title compound (systematic name: 11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b: 2',3'-e][1,4] diazepin-6-one butanol 0.3-solvate), C15H14N4O center dot 0.3C(4)H(9)OH, was crystallized in a new triclinic pseudopolymorphic form, a butanol solvate, and the crystal structure determined at 150 K. The molecular conformation of this new form differs from that reported previously, although the main intermolecular hydrogen-bond pattern remains the same. N-H center dot center dot center dot O hydrogen bonds [N center dot center dot center dot O = 2.957 (3) angstrom] form centrosymmetric dimers and the crystal packing of this new pseudopolymorph generates infinite channels along the b axis.

2-Benzoylpyridine semicarbazone

The title compound, C13H12N4O, crystallizes with two independent molecules in the asymmetric unit. The compound crystallizes as the ZE isomer, where Z and E refer to the configuration around the C=N and N-C bonds, respectively, with an N-H center dot center dot center dot N-py (py is pyridine) intramolecular hydrogen bond. The dihedral angles between the least-squares planes through the semicarbazone group and the pyridyl ring are 22.70 (9) and 27.26 (9)degrees for the two molecules. There are intermolecular N-H center dot center dot center dot O hydrogen bonds.

N-Benzoyl-N ',N '-dimethylthiourea

In the title compound, C(10)H(12)N(2)OS, the amide NCO group is twisted relative to the thioureido SCN(2) group, forming a dihedral angle of 55.3 (2)degrees. The crystal packing shows intermolecular N-H center dot center dot center dot S and weak C-H center dot center dot center dot O interactions, the former giving rise to the formation of centrosymmetric R(2)(2)(8) dimers.

4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid: X-ray and DFT-calculated structure

In the title compound, C(11)H(7)NO(4), there is a dihedral angle of 45.80 (7)degrees between the planes of the benzene and maleimide rings. The presence of O-H...O hydrogen bonding and weak C-H...O interactions allows the formation of R (3) 3(19) edge-connected rings parallel to the (010) plane. Structural, spectroscopic and theoretical studies were carried out. Density functional theory (DFT) optimized structures at the B3LYP/6-311 G(d,p) and 6-31++G(d,p) levels are compared with the experimentally determined molecular structure in the solid state. Additional IR and UV theoretical studies allowed the presence of functional groups and the transition bands of the system to be identified.

Development and validation of a fast RP-HPLC method to determine the analogue of the thyroid hormone, 3,5,3 '-triiodothyroacetic acid (TRIAC), in polymeric nanoparticles

The objective of this work was to develop and validate a rapid Reversed-Phase High-Performance Liquid Chromatography method for the quantification of 3,5,3 '-triiodothyroacetic acid (TRIAC) in nanoparticles delivery system prepared in different polymeric matrices. Special attention was given to developing a reliable reproductive technique for the pretreatment of the samples. Chromatographic runs were performed on an Agilent 1200 Series HPLC with a RP Phenomenex (R) Gemini C18 (150 x 4, 6 mm i.d., 5 mu m) column using acetonitrile and triethylamine buffer 0.1% (TEA) (40 : 60 v/v) as a mobile phase in an isocratic elution, pH 5.6 at a flow rate of 1 ml min(-1). TRIAC was detected at a wavelength of 220 nm. The injection volume was 20 mu l and the column temperature was maintained at 35 degrees C. The validation characteristics included accuracy, precision, specificity, linearity, recovery, and robustness. The standard curve was found to have a linear relationship (r(2) - 0.9996) over the analytical range of 5-100 mu g ml(-1) . The detection and quantitation limits were 1.3 and 3.8 mu g ml(-1), respectively. The recovery and loaded TRIAC in colloidal system delivery was nearly 100% and 98%, respectively. The method was successfully applied in polycaprolactone, polyhydroxybutyrate, and polymethylmethacrylate nanoparticles.

2-(Phenylcarbonothioylsulfanyl)acetic acid

The title compound, C(9)H(8)O(2)S(2), can be used as a chain transfer agent and may be used to control the behavior of polymerization reactions. O-H center dot center dot center dot O hydrogen bonds of moderate character link the molecules into dimers. In the crystal, the dimers are linked into sheets by C-H center dot center dot center dot O interactions, forming R(4)(2)(12) and R(2)(2)(8) edge-fused rings running parallel to [101]. There are no intermolecular interactions involving the S atoms.

Imidazolium fumarate

In the title compound, C(3)H(5)N(2)(+)center dot C(4)H(3)O(4)(-), the dihedral angle between the imidazolium ring and the plane formed by the fumarate anion is 80.98 (6)degrees. In the crystal structure, intermolecular O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds form extended chains along [100] and [01 (1) over bar], creating a two-dimensional network.

4-{2-[4-(Dimethylamino)phenyl]ethylidene}benzonitrile

In the crystal of the title compound, C(17)H(16)N(2), molecules are linked by C-H center dot center dot center dot N hydrogen bonds, forming rings of graph-set motifs R(2)(1) (6) and R(2)(2) (10). The title molecule is close to planar, with a dihedral angle between the aromatic rings of 0.6 (1)degrees. Torsion angles confirm a conformational trans structure.

1-Furoyl-3-[3-(trifluoromethyl)phenyl]thiourea

The title compound, C(13)H(9)F(3)N(2)O(2)S, crystallizes with two independent molecules in the asymmetric unit. The central thiourea core is roughly coplanar with the furan and benzene rings, showing O-C-N-C(S) torsion angles of 2.3 (4) and -11.4 (2) degrees and (S) C -N-C-C torsion angles of -2.4 (4) and -28.8 (4) degrees, respectively, in the two independent molecules. The trans-cis geometry of the thiourea fragment is stabilized by an intramolecular N-H center dot center dot center dot O hydrogen bond between the H atom of the cis thioamide and the carbonyl O atom. In the crystal structure, intermolecular N-H center dot center dot center dot S hydrogen bonds form centrosymmetric dimers extending along the b axis.

Lupeol

The title compound [systematic name: 3 beta-lup-20(29)-en-3-ol], C(30)H(50)O, was isolated from the leaves of Garcinia brasiliensis (common name: bacupari; a member of the Guttiferae family) and has been shown to have many useful medicinal and biological properties. The lupeol molecule consists of four six-membered rings (adopting chair conformations) and one five-membered ring (with an envelope conformation), all fused in trans fashion. Lupeol is isomorphic with the pentacyclic triterpene 3 beta,30-dihydroxylup-20(29)-ene, which differs from lupeol due to the presence of an additional hydroxy group. The crystal packing is stabilized by van der Waals interactions and intermolecular O-H center dot center dot center dot O hydrogen bonds, giving rise to an infinite helical chain along the c axis.

Redetermination of 1-benzyl-3-furoyl-1-phenylthiourea

The title compound, C(19)H(16)N(2)O(2)S, was synthesized from furoyl isothiocyanate and N-benzylaniline in dry acetone and the structure redetermined. The structure [Otazo-Sanchez et al. (2001). J. Chem. Soc. Perkin Trans. 2, pp. 2211-2218] has been re-determined in order to establish the intramolecular and intermolecular interactions. The thiourea group is in the thioamide form. The thiourea group makes a dihedral angle of 29.2 (6)degrees with the furoyl group. In the crystal structure, molecules are linked by intermolecular C-H center dot center dot center dot O interactions, forming one-dimensional chains along the a axis. An intramolecular N-H center dot center dot center dot O hydrogen bond is also present.

cis-Bis[1,1-dibenzyl-3-(furan-2-ylcarbonyl)thioureato-kappa(2)O,S]copper(II)

In the title compound, [Cu(C(20)H(17)N(2)O(2)S)(2)], the Cu(II) atom is coordinated by the S and O atoms of two 1,1-dibenzyl-3-(furan-2-ylcarbonyl)thioureate ligands in a distorted square-planar geometry. The two O and two S atoms are mutually cis to each other. The Cu-S and Cu-O bond lengths lie within the ranges of those found in related structures. The dihedral angle between the planes of the two chelating rings is 26.15 (6)degrees.