5-Fluoro-1-[(4S,5R)-5-(2-hydroxy­ethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidine-2,4(1H,3H)-dione

In the title compound, C11H15FN2O5, the five-membered ring has an envelope conformation, while the six-membered ring is essentially planar, with a maximum deviation of 0.032 (2) Å from the mean plane. The crystal packing is stabilized by inter­molecular N—H⋯O and O—H⋯O hydrogen bonds, generating a layer structure parallel to (001)

Evaluación del efecto fungicida de una especie vegetal tradicional de la sierra nororiental del Estado de Puebla

Las micosis superficiales provocadas por dermatofitos son de alta incidencia en la actualidad. En este trabajo se evalúa el efecto fungicida de una especie vegetal que crece de manera silvestre en la sierra nororiental del Estado de Puebla, la extracción de sus componentes se realizó por dos vías, una por Soxhlet y otra por maceración, con diferentes solventes para su posterior aplicación en dos protocolos experimentales: in vitro frente a Tricophyton rubrum y Candida albicans in situ en personas con onicomicosis y tiña pedís, encontrándose que el efecto fungicida se presenta in vitro en el extracto con etanol disminuyendo el crecimiento de ambas cepas con respecto al controle in situ disminuyendo el grado de afección por la micosis al paciente, así como las molestias referidas por el mismo. Así mismo, se desarrollan dos formas farmacéuticas para aplicar el extracto de la planta en personas afectadas con este tipo de micosis, una en spray y otra en talco.Superficial mycoses caused by dermatophytes are currently high incidence.In this work the fungicidal effect of a plant species that grows wild in the northeastern mountains of Puebla, evaluates its components extraction was performed by two-way one by Soxleth and another by maceration with different solvents for subsequent application in two experimental protocols: in vitro against Trichophyton rubrumand Candida albicans, and in situ in patients with onychomycosis and skin tinea. We finding that the fungicidal effect occurs in vitro in ethanol extract resulting in slowing the growth of both strains with respect to control, and in situ by lowering the level of infection by fungal infection to the patient, as well as discomfort referred by the same. Finally, two pharmaceutical forms weredeveloped to apply the plant extract in individuals affected with mycosis such a spray and a talc

(2SR,3RS)-Methyl 2-(adamantan-1-yl)-3-phenyl­sulfonyl-3-(pyridin-2-ylsulfan­yl)propano­ate dichloro­methane hemisolvate

The title compound, C25H29NO4S2 0.5CH2Cl2, was obtained as a racemate. The pyridine and phenyl rings are arranged face-to-face, giving a weak intra­molecular π–π inter­action [centroid–centroid separation = 3.759 (3) Å]. These inter­actions are extended inter­molecularly, forming chains of stacked rings along [001] with separations of 3.859 (3) and 3.916 (3) Å. The solvent used for crystallization, CH2Cl2, is located in voids between the chains of mol­ecules, with a site occupancy of 0.5

Síntesis y caracterización de dos nuevos cristales multicomponentes derivados de la 2,5-dihidroxi-1,4- benzoquinona con posibles aplicaciones electromagnéticas

En este trabajo se reporta la síntesis y caracterización de dos nuevos cristales multicomponentes derivados de la 2,5-dihidroxi-1,4-benzoquinona (H₂DHB) con bases nitrogenadas tales como el 1,4-diazabiciclo-[2.2.2]-octano (DABCO) y piridina (py). Los compuestos se obtuvieron a través de las técnicas de molienda y cristalización por evaporación lenta del disolvente. La caracterización por difracción de rayos-X de polvos y de monocristal permitió concluir que se obtuvieron 2 nuevas fases cristalinas con posibles aplicaciones electromagnéticas: DHB1, el cual cristalizó en un sistema cristalino monoclínico cuya unidad asimétrica está constituida de una media-molécula de H2DHB, una de DABCO y dos de agua, para formar el compuesto [HDABCO+]₂(DHB₂-).4H₂O; DHB2, cristalizó en un sistema cristalino triclínico y con unidad asimétrica compuesta por una molécula de H₂DHB y una de piridina, para formar el compuesto [Hpy+](HDHB-). Estos nuevos productos también se caracterizaron por espectroscopía IR.In this work we report the synthesis and characterization of two new multicomponent crystals derived from 2,5-dihydroxy-1,4-benzoquinone (H2DHB) with nitrogenous bases such as 1,4-diazabicyclo-[2.2.2]-octane (DABCO) and pyridine (py). Both compounds were obtained through the techniques of grinding and crystallization by slow evaporation of the solvent. Powder and single-crystal Xray diffraction characterization allowed us to conclude that two new crystalline phases with possible electromagnetic applications were obtained: DHB1, which crystallized in a monoclinic system whose asymmetric unit consists of one-half of H₂DHB, one DABCO and two lattice water molecules, affording a new compound with formula [HDABCO+]₂(DHB₂-).4H₂O; DHB2 crystallized in a triclinic system with an asymmetric unit composed of one H2DHB molecule and one pyridine molecule, to form the new compound [HPy+](HDHB-). These new products were also characterized by IR spectroscopy

Síntesis y caracterización de dos cocristales derivados del ácido gálico y metilxantinas con posibles aplicaciones farmacéuticas

En este trabajo se presenta el estudio de dos cocristales derivados del ácido gálico y metilxantinas (teobromina y teofilina) que fueron preparados y caracterizados por difracción de rayos X de polvos y de monocristal, espectroscopía IR y mediciones TGA/DSC. Este estudio contempló aplicar dos metodologías de síntesis: cristalización por evaporación y slurry. Los estudios de difracción de rayos X de monocristal nos revelaron que obtuvimos dos cristales moleculares con posibles aplicaciones farmacéuticas: GA1 (teobromina/ácido gálico/H₂O) que cristalizó en un sistema monoclínico y grupo espacial C2/c y GA2 (teofilina/ácido gálico) que cristalizó en un sistema triclínico con grupo espacial P-1. La síntesis de estos compuestos fue fácilmente reproducible por el método de slurry.This paper presents the study of two cocrystals derived from gallic acid and methylxanthines (theobromine and theophylline) that were prepared and characterized by single-crystal and powder X-ray diffraction, IR spectroscopy and TGA/DSC measurements. This study contemplated applying two synthesis methodologies: crystallization by evaporation and from the slurry. The single crystal X-ray crystallographic study revealed that we obtained two molecular crystals with possible pharmaceutical applications: GA1 (theobromine/gallic acid/H₂O) that crystallized in a monoclinic system and space group C2/c and GA2 (theophylline/gallic acid) which crystallized in a triclinic system with space group P-1. The synthesis of these compounds was easily reproducible by the slurry method

Cristales moleculares derivados del ácido gálico y pirimidinas con posibles aplicaciones farmacéuticas

El siguiente trabajo presenta el estudio de dos nuevos cristales moleculares derivados del ácido gálico y pirimidinas (timina y citosina). Los compuestos obtenidos se caracterizaron por difracción de rayos X de polvos y de monocristal, espectroscopía IR y mediciones TGA/DSC. La síntesis de los cristales moleculares se experimentó por medio de cristalización por evaporación del disolvente y por slurry. Los estudios de difracción de rayos X de monocristal nos revelaron que obtuvimos dos nuevos cristales moleculares con posibles aplicaciones farmacéuticas: PY1 (timina/ácido gálico/H2O) que cristalizó en un sistema monoclínico y grupo espacial P21/c y PY2 (citosina/ácido gálico) que cristalizó en un sistema monoclínico con grupo espacial P21. La síntesis del compuesto PY2 fue fácilmente reproducible por el método de slurry.This paper presents the study of two new molecular crystals derived from gallic acid and pyrimidines (thymine and cytosine). The compounds obtained were characterized by single-crystal and powder X-ray diffraction, IR spectroscopy and TGA/DSC measurements. The synthesis of molecular crystals was realized by crystallization by evaporation of the solvent and by slurry. The single crystal X-ray crystallographic study revealed that we obtained two new molecular crystals with possible pharmaceutical applications: PY1 (thymine/gallic acid/H2O) that crystallized in a monoclinic system and space group P21/c and PY2 (cytosine/gallic acid) which crystallized in a monoclinic system with space group P21. The synthesis of the compound PY2 was easily reproducible by the slurry method

2-[3-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,4,5-trihydroxybenzoate–1,3-bis(1H-benzimidazol-2-yl)propane–ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral molecule and a solvent

The chemical formula of the title compound, 2C17H17N4+·2C7H5O5−·C17H16N4·2.94C4H8O2, was established by X-ray diffraction of a single-crystal obtained by reacting 1,3-bis(benzimidazol-2-yl)propane (L) and gallic acid (HGal) in ethyl acetate. The molecular structure can be described as a salt (HL)+(Gal)− co-crystallized with a molecule L, with a stoichiometric relation of 2:1. Moreover, large voids in the crystal are filled with ethyl acetate, the amount of which was estimated by using a solvent mask during structure refinement, affording the chemical formula (HL+·Gal−)2·L·(C4H8O2)2.94. The arrangement of components in the crystal is driven by O—H...O, N—H...O and O—H...N hydrogen bonds rather than by π–π or C—H...π interactions. In the crystal, molecules and ions shape the boundary of cylindrical tunnels parallel to [100] via R (rings) and D (discrete) supramolecular motifs. These voids, which account for about 28% of the unit-cell volume, contain disordered solvent molecules

Solution and Solid-State Photophysical Properties of Positional Isomeric Acrylonitrile Derivatives with Core Pyridine and Phenyl Moieties: Experimental and DFT Studies

The compounds I (Z)-2-(phenyl)-3-(2,4,5-trimethoxyphenyl)acrylonitrile with one side (2,4,5-MeO-), one symmetrical (2Z,2′Z)-2,2′-(1,4-phenylene)bis(3-(2,4,5-trimethoxyphenyl)acrylonitrile), II (both sides with (2,4,5-MeO-), and three positional isomers with pyridine (Z)-2-(pyridin-2- 3, or 4-yl)-3-(2,4,5-trimethoxyphenyl)acrylonitrile, III–V were synthetized and characterized by UV-Vis, fluorescence, IR, H1-NMR, and EI mass spectrometry as well as single crystal X-ray diffraction (SCXRD). The optical properties were strongly influenced by the solvent (hyperchromic and hypochromic shift), which were compared with the solid state. According to the solvatochromism theory, the excited-state (μe) and ground-state (μg) dipole moments were calculated based on the variation of Stokes shift with the solvent’s relative permittivity, refractive index, and polarity parameters. SCXRD analyses revealed that the compounds I and II crystallized in the monoclinic system with the space group, P21/n and P21/c, respectively, and with Z = 4 and 2. III, IV, and V crystallized in space groups: orthorhombic, Pbca; triclinic, P-1; and monoclinic, P21 with Z = 1, 2, and 2, respectively. The intermolecular interactions for compounds I–V were investigated using the CCDC Mercury software and their energies were quantified using PIXEL. The density of states (DOS), molecular electrostatic potential surfaces (MEPS), and natural bond orbitals (NBO) of the compounds were determined to evaluate the photophysical properties