Crystal structure and Hirshfeld surface analysis of dimethyl 2-oxo-4-(pyridin-2-yl)-6-(thio-phen-2-yl)cyclo-hex-3-ene-1,3-di-carboxyl-ate.

In the title compound, CHNOS, the cyclo-hexene ring adopts nearly an envelope conformation. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming a three-dimensional network. In addition, C-H⋯π inter-actions connect the mol-ecules by forming layers parallel to the (010) plane.

Mild and efficient synthesis and base-promoted rearrangement of novel isoxazolo[4,5-]pyridines.

An efficient method for the synthesis of isoxazolo[4,5-]pyridines has been developed on the basis of readily available 2-chloro-3-nitropyridines via the intramolecular nucleophilic substitution of the nitro group as a key step. The previously unknown base-promoted Boulton-Katritzky rearrangement of isoxazolo[4,5-]pyridine-3-carbaldehyde arylhydrazones into 3-hydroxy-2-(2-aryl[1,2,3]triazol-4-yl)pyridines was observed.

Crystal structure and Hirshfeld surface analysis of 2,4-di-amino-6-[(1,3)-1-cyano-2,4-di-phenyl-penta-1,3-dien-1-yl]pyridine-3,5-dicarbo-nitrile monohydrate.

The asymmetric unit of the title compound, CHN·HO, comproses two mol-ecules ( and ), together with a water mol-ecule. The terminal phenyl groups attached to the methyl groups of the mol-ecules and do not overlap completely, but are approximately perpendicular. In the crystal, the mol-ecules are connected by N-H⋯N, C-H⋯N, O-H⋯N and N-H⋯O hydrogen bonds with each other directly and through water mol-ecules, forming layers parallel to the (001) plane.

Crystal structure and Hirshfeld surface analysis of dimethyl 4'-bromo-3-oxo-5-(thio-phen-2-yl)-3,4,5,6-tetra-hydro-[1,1'-biphen-yl]-2,4-di-carboxyl-ate.

In the title compound, CHBrOS, mol-ecules are connected by inter-molecular C-H⋯S hydrogen bonds with (10) ring motifs, forming ribbons along the -axis direction. C-H⋯π inter-actions consolidate the ribbon structure while van der Waals forces between the ribbons ensure the cohesion of the crystal structure. According to a Hirshfeld surface analysis, H⋯H (40.

Crystal structure and Hirshfeld surface analysis of 6-imino-8-(4-methyl-phen-yl)-1,3,4,6-tetra-hydro-2-pyrido[1,2-]pyrimidine-7,9-dicarbo-nitrile.

In the ten-membered 1,3,4,6-tetra-hydro-2-pyrido[1,2-]pyrimidine ring system of the title compound, CHN, the 1,2-di-hydro-pyridine ring is essentially planar (r.m.s.

Crystal structure and Hirshfeld surface analysis of 4-oxo-3-phenyl-2-sulfanyl-idene-5-(thio-phen-2-yl)-3,4,7,8,9,10-hexa-hydro-2-pyrido[1,6-:2,3-']di-pyrimidine-6-carbo-nitrile.

In the title compound, CHNOS, mol-ecular pairs are linked by N-H⋯N hydrogen bonds along the axis direction and C-H⋯S and C-H⋯O hydrogen bonds along the axis direction, with (12) and (16) motifs, respectively, thus forming layers parallel to the (10) plane. In addition, C=S⋯π and C≡N⋯π inter-actions between the layers ensure crystal cohesion. The Hirshfeld surface analysis indicates that the major contributions to the crystal packing are H⋯H (43.

Crystal structures and Hirshfeld surface analyses of methyl 4-{2,2-di-chloro-1-[()-phenyl-diazen-yl]eth-enyl}benzoate, methyl 4-{2,2-di-chloro-1-[()-(4-methyl-phen-yl)diazen-yl]ethen-yl}benzoate and methyl 4-{2,2-di-chloro-1-[()-(3,4-di-methyl-phen-yl)diazen-yl]ethen-yl}benzoate.

The crystal structures and Hirshfeld surface analyses of three similar azo compounds are reported. Methyl 4-{2,2-di-chloro-1-[()-phenyl-diazen-yl]ethen-yl}benzoate, CHClNO, (), and methyl 4-{2,2-di-chloro-1-[()-(4-methyl-phen-yl)diazen-yl]ethen-yl}benzoate, CHClNO, (), crystallize in the space group 2/ with = 4, and methyl 4-{2,2-di-chloro-1-[()-(3,4-di-methyl-phen-yl)diazen-yl]ethen-yl}benzoate, CHClNO, (), in the space group with = 2. In the crystal of (), mol-ecules are linked by C-H⋯N hydrogen bonds, forming chains with (6) motifs parallel to the axis.

Crystal structure and Hirshfeld surface analysis of 4-(2-chloro-eth-yl)-5-methyl-1,2-di-hydro-pyrazol-3-one.

In the crystal of the title compound, CHClNO, mol-ecular pairs form dimers with an (8) motif through N-H⋯O hydrogen bonds. These dimers are connect into ribbons parallel to the (100) plane with (10) motifs by N-H⋯O hydrogen bonds along the axis direction. In addition, π-π [centroid-to-centroid distance = 3.

Ligand-based virtual screening and biological evaluation of inhibitors of H37Rv.

Novel antimycobacterial compounds are needed to expand the existing toolbox of therapeutic agents, which sometimes fail to be effective. In our study we extracted, filtered, and aggregated the diverse data on antimycobacterial activity of chemical compounds from the ChEMBL database version 24.1.

Optical and scintillation properties of hybrid manganese(II) bromides with formamidinium and acetamidinium cations.

In recent years, hybrid manganese(II) halides (HMHs) have attracted wide attention due to their impressive optical properties, low toxicity, and facile synthetic processibility. Being effective reabsorption-free phosphors, these compounds demonstrate the potential to be used as low-cost solution-processable scintillators. However, most of the HMHs studied to date contain bulk organic cations and, as a result, are characterized by low density and low X-ray stopping power.

Triphenylphosphine Derivatives of Allylbenzenes Express Antitumor and Adjuvant Activity When Solubilized with Cyclodextrin-Based Formulations.

Allylbenzenes (apiol, dillapiol, myristicin and allyltetramethoxybenzene) are individual components of plant essential oils that demonstrate antitumor activity and can enhance the antitumor activity of cytotoxic drugs, such as paclitaxel, doxorubicin, cisplatin, etc. Triphenylphosphine (PPh) derivatives of allylbenzenes are two to three orders of magnitude more potent than original allylbenzenes in terms of IC. The inhibition of efflux pumps has been reported for allylbenzenes, and the PPh moiety is deemed to be responsible for preferential mitochondrial accumulation and the depolarization of mitochondrial membranes.

Application of Pluronics for Enhancing Aqueous Solubility of Lipophilic Microtubule Destabilizing Compounds on the Sea Urchin Embryo Model.

In screening, the dilution of DMSO stock solution of a lipophilic molecule with an assay medium often causes compound precipitation. To overcome the issue, the application of Pluronics as cosolvents was examined using a phenotypic sea urchin embryo assay that allows for the quick and facile evaluation of the antiproliferative effect together with systemic toxicity. Maximum tolerated concentration values for Pluronics L121, P123, and F127 were 1.

Crystal structure and Hirshfeld surface analysis of 4-azido-2-(3,5-di-methyl-phen-yl)-5-(4-nitro-phen-yl)-2-1,2,3-triazole.

In the title compound, CHNO, the 3,5-di-methyl-phenyl and 4-nitro-phenyl rings are inclined to the central 2-1,2,3-triazole ring by 1.80 (7) and 1.79 (7)°, respectively, and to one another by 2.

Crystal structure and Hirshfeld surface analysis of (2)-1-(4-bromo-phen-yl)-3-(2-methyl-phen-yl)prop-2-en-1-one.

In the title com-pound, CHBrO, the planes of the aromatic rings are inclined at an angle of 23.49 (15)°, and the configuration about the C=C bond is . In the crystal, the mol-ecules are linked into chains by weak C-H⋯O inter-actions along the axis.

CO-Assisted Sugar Cane Gasification Using Transition Metal Catalysis: An Impact of Metal Loading on the Catalytic Behavior.

To meet the increasing needs of fuels, especially non-fossil fuels, the production of "bio-oil" is proposed and many efforts have been undertaken to find effective ways to transform bio-wastes into valuable substances to obtain the fuels and simultaneously reduce carbon wastes, including CO. This work is devoted to the gasification of sugar cane bagasse to produce CO in the process assisted by CO. The metals were varied (Fe, Co, or Ni), along with their amounts, in order to find the optimal catalyst composition.

Crystal structures and Hirshfeld surface analyses of ()-1-[1-(4--butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-phenyl-diazene, ()-1-[1-(4--butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(4-methyl-phen-yl)diazene, ()-1-[1-(4--butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(4-meth-oxy-phen-yl)diazene and ()-1-[1-(4--butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(3-methyl-phen-yl)diazene.

The crystal structures and Hirshfeld surface analyses of four similar azo compounds are reported. ()-1-[1-(4--Butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-phenyl-diazene, CHClN, (), and ()-1-[1-(4--butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(4-methyl-phen-yl)diazene, CHClN, (), crystallize in the monoclinic space group 2/ with = 8, and ()-1-[1-(4--butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(4-meth-oxy-phen-yl)diazene, CHClNO, (), in the monoclinic space group 2/ with = 4. ()-1-[1-(4--Butyl-phen-yl)-2,2-di-chloro-ethen-yl]-2-(3-methyl-phen-yl)diazene, CHClN, (), crystallizes in the triclinic space group with = 4 and comprises two mol-ecules ( and ) in the asymmetric unit.

Crystal structure and Hirshfeld surface analysis of ()-1-(2,4-di-methyl-furan-3-yl)-3-phenyl-prop-2-en-1-one.

The title compound, CHO, adopts an configuration about the C=C double bond. The furan ring is inclined to the phenyl ring by 12.03 (9)°.

Polymeric Micelles Formulation of Combretastatin Derivatives with Enhanced Solubility, Cytostatic Activity and Selectivity against Cancer Cells.

Combretastatin derivatives is a promising class of antitumor agents, tubulin assembly inhibitors. However, due to poor solubility and insufficient selectivity to tumor cells, we believe, their therapeutic potential has not been fully realized yet. This paper describes polymeric micelles based on chitosan (a polycation that causes pH and thermosensitivity of micelles) and fatty acids (stearic, lipoic, oleic and mercaptoundecanoic), which were used as a carrier for a range of combretastatin derivatives and reference organic compounds, demonstrating otherwise impossible delivery to tumor cells, at the same time substantially reduced penetration into normal cells.

Recent Developments in the Synthesis of HIV-1 Integrase Strand Transfer Inhibitors Incorporating Pyridine Moiety.

Human immunodeficiency virus (HIV) causes one of the most dangerous diseases-acquired immunodeficiency syndrome (AIDS). An estimated about 40 million people are currently living with HIV worldwide, most of whom are already on antiretroviral therapy. This makes the development of effective drugs to combat this virus very relevant.

Crystal structure and Hirshfeld surface analysis of 2-amino-6-[(1-phenyl-eth-yl)amino]-4-(thio-phen-2-yl)pyridine-3,5-dicarbo-nitrile.

In the title compound, CHNS, the thio-phene ring is disordered in a 0.6:0.4 ratio by an approximate 180° rotation of the ring around the C-C bond linking it to the pyridine ring.

Crystal structure and Hirshfeld surface analysis of 5-oxo-7-phenyl-2-(phenyl-amino)-1-[1,2,4]triazolo[1,5-]pyridine-6,8-dicarbo-nitrile dimethyl sulfoxide monosolvate.

In the title compound, CHNO·CHOS, the [1,2,4]triazolo[1,5-]pyridine ring system is almost planar and makes dihedral angles of 16.33 (7) and 46.80 (7)°, respectively, with the phenyl-amino and phenyl rings.

Crystal structure and Hirshfeld surface analysis of 1,6-di-amino-2-oxo-4-(thio-phen-2-yl)-1,2-di-hydro-pyridine-3,5-dicarbo-nitrile.

The asymmetric unit of the title compound, CHNOS, contains two independent mol-ecules (1 and 2). The thio-phene ring in mol-ecule 2 is rotationally disordered (flip disorder) by 180° (around the single C-C bond, to which it is attached) over two sites with the site-occupation factors of 0.9 and 0.

Crystal structure and Hirshfeld surface analysis of 2,2'-[(3,5-di--butyl-4-hy-droxy-phen-yl)methanedi-yl]bis-(3-hy-droxy-5,5-di-methyl-cyclo-hex-2-en-1-one).

In the title compound, CHO, mol-ecules are connected by O-H⋯O and C-H⋯O hydrogen bonds, forming hydrogen-bonded zigzag chains running along the axis and parallel to the (001) plane. The mol-ecular packing is stabilized by van der Waals inter-actions between these chains along the and axes. The inter-molecular inter-actions in the crystal structure were qu-anti-fied and analysed using Hirshfeld surface analysis.

Crystal structure and Hirshfeld surface analysis of (5a,8a)-3,5a-dimethyl-8-methyl-idene-2-oxododeca-hydro-oxireno[2',3':6,7]naphtho-[1,2-]furan-6-yl ()-2-methyl-but-2-enoate extracted from .

In the title compound, CHO, the two cyclo-hexane rings adopt boat and half-chair conformations. In the crystal, adjacent mol-ecules are connected by inter-molecular C-H⋯O hydrogen bonds, forming a three-dimensional network. According to a Hirshfeld surface study, H⋯H inter-actions are the most significant contributors to the crystal packing (63.