1-(2,6-Dichlorobenzoyl)-3-(3-methoxyphenyl)thiourea

The two aromatic rings in the title compound, C15H12Cl2N2O2S, enclose a dihedral angle of 37.49 (6)°. The molecule exists in the solid state in its thione form with typical thiourea C-S and C-O bonds lengths, as well as shortened C-N bonds. An intramolecular N-H...O hydrogen bond stabilizes the molecular conformation. In the crystal, molecules are connected by N-H...O and N-H...S hydrogen bonds, forming chains running along the alpha axis. Key indicators: single-crystal X-ray study; T = 173 K; mean σ (C–C) = 0.002 Å; disorder in main residue; R factor = 0.035; wR factor = 0.087; data-to-parameter ratio = 18.9

Spectral Calculations with DFT

Spectra calculations are an important branch of theoretical modeling, and due to the significant improvements of high-level computational methods, the calculated spectra can be used directly and sometimes help to correct the errors of experimental observations. On the other hand, theoretical computations assist the experimental assignments. The authors discuss three spectral calculations (UV-Vis, IR and NMR) that are the most widely used. UV-Visible spectrum can be carried out employing time-dependent density functional theory (TDDFT) with B3LYP/631G(d,p) and CAM-B3LYP functional method to illustrate the characteristics of vertical electronic excitations. The vibrational spectra can be generated from a list of frequencies and intensities using a Gaussian broadening function method. NMR chemical shifts can be calculated by density functional theory individual gauge for localized orbitals (DFTIGLO) method and by gauge including atomic orbitals (GIAO) approach

Tricyclo­hexyl[2-(2,3-dimethyl­anilino)benzoato-κO]tin(IV)

In the title compound, [Sn(C6H11)3(C15H14NO2)], the SnIV atom adopts a distorted tetra­hedral SnOC3 arrangement. The dihedral angle between the benzene rings in the mefanamic acid mol­ecule is 82.16 (17)° and intra­molecular N—H⋯O and C—H⋯O hydrogen bonds help to establish the conformation. Two of the cyclo­hexyl rings are disordered over two sets of sites with equal occupancies

N-(Benzothia­zol-2-yl)-3-chloro­benzamide

The title mol­ecule, C14H9ClN2OS, exists in the solid state in its amide form with a typical C=O bond length, as well as shortened C—N bonds. The plane containing the HNCO atoms subtends dihedral angles of 12.3 (4) and 8.1 (3)° with the planes of the phenyl ring and benzothia­zole group, respectively, whereas the dihedral angle between the planes of the phenyl ring and the benzothia­zole group is 5.96 (6)°. In the crystal, mol­ecules form inter­molecular N—H⋯N hydrogen bonds, generating independent scissor-like R 2 2(8) dimers

Evaluation of Prunus domestica gum as a novel tablet binder

To evaluate binding potential of Prunus domestica gum in tablets formulations. Six tablet batches (F-1B to F-6B) were prepared by wet granulation method, containing Avicel pH 101 as diluent, sodium diclofenac as model drug using 10, 15 and 20 mg of Prunus domestica gum as binder and PVP K30 was used as standard binder. Magnesium stearate was used as lubricant. Flow properties of granules like bulk density, tapped density, Carr index, Hausner’s ratio, angle of repose as well as physical parameters of the compressed tablets including hardness, friability, thickness and disintegration time were determined and found to be satisfactory. The FTIR spectroscopic analysis showed that the formulation containing plant gum is compatible with the drug and other excipients used in tablets formulation. Hence the plant gum has role as a potential binder in tablets formulations. The dissolution profile showed that tablets formulations containing Prunus domestica gum 15 mg/200 mg of total weight of tablet as binder showed better results as compared to PVP K30.Para avaliar a propriedade aglutinante da goma Prunus domestica em formulações de comprimidos, seis lotes (F-1B para F-6B) foram preparados pelo método de granulação úmida, contendo Avicel pH 101 como diluente e diclofenaco de sódio como fármaco modelo, usando 10, 15 e 20 mg de goma de Prunus domestica como agente aglutinante e PVP K30 como aglutinante padrão. O estearato de magnésio foi utilizado como lubrificante. Propriedades de fluxo dos grânulos, como a densidade, índice de Carr, razão de Hausner, ângulo de repouso, bem como parâmetros físicos dos comprimidos, incluindo o tempo de dureza, friabilidade, espessura e desintegração foram determinados e se mostraram satisfatórios. A análise espectroscópica no FTIR mostrou que a formulação contendo goma vegetal é compatível com o fármaco e outros excipientes utilizados na formulação dos comprimidos. Assim, a goma vegetal tem papel potencial como aglutinante em formulações de comprimidos. O perfil de dissolução das formulações que contêm 15 mg/200 mg do peso total do comprimido em goma de Prunus domestica como aglutinante mostrou melhores resultados comparativamente ao PVP K30

Dicyclo­hexyl­ammonium thio­cyanate

In the crystal structure of the title compound, C12H24N+·NCS−, the anions and cations are linked through N—H⋯N and N—H⋯S hydrogen bonds, resulting in a chain along the a axis

3-Chloro-N-cyclo­hexyl­benzamide

In the title mol­ecule, C13H16ClNO, the mean plane of the atoms in the –CONH– group forms a dihedral angle of 42.0 (4)° with the benzene ring plane. In the crystal structure, mol­ecules are linked by inter­molecular N—H⋯O hydrogen bonds, generating C(4) chains along [100]

,1-Ethylboration of Di(alkyn-1-yl)silanes with Two and Three Si-H Functions. New Silacyclopentadienes

The reaction of the di(alkyn-1-yl)silanes Me 2 Si(C≡CSiMe 2 H) 2 1a and Me(H)Si(C≡CSiMe 2 H) 2 1b with triethylborane was studied. In the case of 1a, the 4-ethyl-3-diethylboryl-1,1-dimethyl-2,5-bis(dimethylsilyl)-1-sila-2,4-cyclop entadiene 2a was the sole product. In the case of 1b, the analogous silole 2b was formed along with two other products which were identified as di(alkenyl)silanes 3b and 4b, in which different types of electron-deficient Si-H-B bridges could be detected. All products were characterised by consistent sets of solution NMR data ( 1 H, 11 B, 13 C and 29 Si NMR). The coupling constants 1 J( 13 C, 13 C) were measured for 2a and calculated by using DFT methods (B3LYP/6-311+G(d,p) level of theory)

Synthesis and Characterization of Azo-Guanidine Based Alcoholic Media Naked Eye DNA Sensor

DNA sensing always has an open meadow of curiosity for biotechnologists and other researchers. Recently, in this field, we have introduced an emerging class of molecules containing azo and guanidine functionalities. In this study, we have synthesized three new compounds (UA1, UA6 and UA7) for potential application in DNA sensing in alcoholic medium. The synthesized materials were characterized by elemental analysis, FTIR, UV-visible, 1H NMR and 13C NMR spectroscopies. Their DNA sensing potential were investigated by UV-visible spectroscopy. The insight of interaction with DNA was further investigated by electrochemical (cyclic voltammetry) and hydrodynamic (viscosity) studies. The results showed that compounds have moderate DNA binding properties, with the binding constants range being 7.2 x 103, 2.4 x 103 and 0.2 x 103 M-1, for UA1, UA6 and UA7, respectively. Upon binding with DNA, there was a change in colour (a blue shift in the lambda(max) value) which was observable with a naked eye. These results indicated the potential of synthesized compounds as DNA sensors with detection limit 1.8, 5.8 and 4.0 ng μl-1 for UA1, UA6 and UA7, respectively

N-(4-Ferrocenylphenyl)benzamide

In the title compound, [Fe(C5H5)(C18H14NO)], the unsubstituted cyclo­penta­dienyl ring is disordered over two sets of sites with occupancy ratio of 0.55 (1):0.45 (1). One conformation has the rings eclipsed and the other staggered. An intra­molecular C—H⋯O hydrogen bond forms an S(6) ring motif. In the crystal, inter­molecular C—H⋯O and N—H⋯O hydrogen bonds lead to R 2 1(7) ring motifs. The mol­ecules are linked into polymeric chains extending along the b axis