Methyl 7,8-diacet­oxy-11-oxo-5-(2-oxo­pyrrolidin-1-yl)-7,9-epoxy­cyclo­penta­[4,5]pyrido[1,2-a]quinoline-10-carboxyl­ate sesquihydrate

The title compound, C26H28N2O9·1.5H2O, the product of an acid-catalysed Wagner–Meerwein skeletal rearrangement, crystallizes as a sesquihydrate with the O atom of one of the two independent water mol­ecules occupying a special position on a twofold axis. The organic mol­ecule comprises a fused penta­cyclic system containing two five-membered rings (cyclo­pentane and tetra­hydro­furan) and three six-membered rings (piperidinone, tetra­hydro­pyridine and benzene). The five-membered rings have the usual envelope conformations, and the central six-membered piperidinone and tetra­hydro­pyridine rings adopt boat and sofa conformations, respectively. In the crystal, there are three independent O—H⋯O hydrogen bonds, which link the organic mol­ecules and water mol­ecules into complex two-tier layers parallel to (001). The layers are further linked into a three-dimensional framework by attractive inter­molecular carbon­yl–carbonyl inter­actions

Methyl (9aR*,10S*,11R*,13aS*,13bS*)-9-oxo-6,7,9,9a,10,11-hexa­hydro-5H,13bH-11,13a-ep­oxy­pyrrolo­[2′,1′:3,4][1,4]diazepino[2,1-a]isoindole-10-carboxyl­ate

The title compound, C17H18N2O4, is the methyl ester of the adduct of intra­molecular Diels–Alder reaction between maleic anhydride and 1-(2-fur­yl)-2,3,4,5-tetra­hydro-1H-pyrrolo­[1,2-a][1,4]diazepine. The mol­ecule comprises a fused penta­cyclic system containing four five-membered rings (viz. pyrrole, 2-pyrrolidinone, tetra­hydro­furan and dihydro­furan) and one seven-membered ring (1,4-diazepane). The pyrrole ring is approximately planar (r.m.s. deviation = 0.003 Å) while the 2-pyrrolidinone, tetra­hydro­furan and dihydro­furan five-membered rings have the usual envelope conformations. The central seven-membered diazepane ring adopts a boat conformation. In the crystal, mol­ecules are bound by weak inter­molecular C—H⋯O hydrogen-bonding inter­actions into zigzag chains propagating in [010]. In the crystal packing, the chains are stacked along the a axis

Dimethyl 11,13-dimethyl-16-[1,2-bis­(methoxy­carbon­yl)ethen­yl]-12-oxo-16,17-dioxa-18-aza­hexa­cyclo­[7.5.1.11,4.16,9.110,14.05,15]octa­deca-2,7-diene-2,3-dicarboxyl­ate

The title compound, C27H29NO11, is a product of the tandem ‘domino’ Diels–Alder reaction. The mol­ecule comprises a fused hexa­cyclic system containing four five-membered rings (two dihydro­furan and two tetra­hydro­furan) in the usual envelope conformations and two six-membered rings (tetra­hydro­pyridinone and piperidine) adopting slightly flattened boat and chair conformations, respectively. The dispositions of the carboxyl­ate substituents relative to each other are determined by both steric reasons and inter­molecular C—H⋯O hydrogen bonding and attractive anti­parallel C=O⋯C=O inter­actions [C⋯O = 2.995 (2) Å]

Synthesis, X-ray characterization and theoretical study of 3 a ,6:7,9 a-diepoxybenzo [de] isoquinoline derivatives: on the importance of F⋯O interactions

The synthesis, X-ray characterization and Hirshfeld surface analysis of a series of tetrahydrodiepoxybenzo[de]isoquinoline derivatives obtained by the tandem [4+2] cycloaddition between perfluorobut-2-yne dienophile (F3C–C≡C–CF3) and a row of N,N-bis(furan-2-ylmethyl)-4-Rbenzenesulfonamides (bis-dienes, R = Me, F, Cl, Br, I) are reported in this manuscript. The implementation of kinetic/thermodynamic control allowed to obtain both “pincer”- and “domino”-types adducts in good/moderate yields. In the solid state, most of the pincer adducts form self-assembled dimers (R = Me, Cl, Br, I) and, contrariwise, the domino adducts form 1D supramolecular chains, which are described in detail herein. Remarkably, in the self-assembled dimers, bifurcated halogen bonds involving one fluorine atom of the CF3 group and both O-atoms of sulfonamide are formed, which have been analyzed using DFT calculations, QTAIM and NCIplot computational tools.Fil: Grudova, Mariya V.. Peoples’ Friendship University; RusiaFil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; Argentina. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química Orgánica; ArgentinaFil: Khrustalev, Victor N.. Peoples’ Friendship University; Rusia. Institute of Organic Chemistry ND. Zelinsky; RusiaFil: Nikitina, Eugeniya V.. Peoples’ Friendship University; RusiaFil: Sinelshchikova, Anna A.. Academy of Sciences. Frumkin Institute of Physical Chemistry and Electrochemistry; RusiaFil: Grigoriev, Mikhail S.. Academy of Sciences. Frumkin Institute of Physical Chemistry and Electrochemistry; RusiaFil: Kletskov, Alexey V.. Peoples’ Friendship University; RusiaFil: Frontera, Antonio. Universidad de las Islas Baleares; EspañaFil: Zubkov, Fedor I.. Peoples’ Friendship University; Rusi

Field-Theoretical Representation of Interactions between Particles: Classical Relativistic Probability-Free Kinetic Theory

It was proven that the class of stable interatomic potentials can be represented exactly as a superposition of Yukawa potentials. In this paper, an auxiliary scalar field was introduced to describe the dynamics of a system of neutral particles (atoms) in the framework of classical field theory. In the case of atoms at rest, this field is equivalent to the interatomic potential, but in the dynamic case, it describes the dynamics of a system of atoms interacting through a relativistic classical field. A relativistic Lagrangian is proposed for a system consisting of atoms and an auxiliary scalar field. A complete system of equations for the relativistic dynamics of a system consisting of atoms and an auxiliary field was obtained. A closed kinetic equation was derived for the probability-free microscopic distribution function of atoms. It was shown that the finite mass of the auxiliary field leads to a significant increase in the effect of interaction retardation in the dynamics of a system of interacting particles

Field-Theoretical Representation of Interactions between Particles: Classical Relativistic Probability-Free Kinetic Theory

It was proven that the class of stable interatomic potentials can be represented exactly as a superposition of Yukawa potentials. In this paper, an auxiliary scalar field was introduced to describe the dynamics of a system of neutral particles (atoms) in the framework of classical field theory. In the case of atoms at rest, this field is equivalent to the interatomic potential, but in the dynamic case, it describes the dynamics of a system of atoms interacting through a relativistic classical field. A relativistic Lagrangian is proposed for a system consisting of atoms and an auxiliary scalar field. A complete system of equations for the relativistic dynamics of a system consisting of atoms and an auxiliary field was obtained. A closed kinetic equation was derived for the probability-free microscopic distribution function of atoms. It was shown that the finite mass of the auxiliary field leads to a significant increase in the effect of interaction retardation in the dynamics of a system of interacting particles

Crystal structures of the two epimers from the unusual thermal C6-epimerization of 5-oxo-1,2,3,5,5a,6,7,9b-octahydro-7,9a-epoxypyrrolo[2,1-a]isoindole-6-carboxylic acid, 5a(RS),6(SR),7(RS),9a(SR),9b(SR) and 5a(RS),6(RS),7(RS),9a(SR),9b(SR)

The isomeric title compounds, C12H13NO4 (Ia) and C12H13NO4 (IIa), the products of an usual thermal C6-epimerization of 5-oxo-1,2,3,5,5a,6,7,9b-octahydro-7,9a-epoxypyrrolo[2,1-a]isoindole-6-carboxylic acid, represent the two different diastereomers and have very similar molecular geometries. The molecules of both compounds comprise a fused tetracyclic system containing four five-membered rings (pyrrolidine, pyrrolidinone, dihydrofuran and tetrahydrofuran), all of which adopt the usual envelope conformations. The dihedral angle between the basal planes of the pyrrolidine and pyrrolidinone rings are 14.3 (2) and 16.50 (11)°, respectively, for (Ia) and (IIa). The nitrogen atom has a slightly pyramidalized geometry [bond-angle sum = 355.9 and 355.3°, for (Ia) and (IIa)], respectively. In the crystal of (Ia), molecules form zigzag-like hydrogen-bonded chains along [010] through strong O—H...O hydrogen bonds and are further linked by weak C—H...O hydrogen bonds into complex two-tier layers parallel to (100). Unlike (Ia), the crystal of (IIa) contains centrosymmetric cyclic hydrogen-bonded dimers [graph set R22(14)], formed through strong O—H...O hydrogen bonds and are further linked by weak C—H...O hydrogen bonds into ribbons extending across [101]