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Problems within the Cardiothoracic and Vascular Pain medications Fellowship System Since the Coronavirus Ailment 2019 (COVID-19) Outbreak: An Electronic Review on Probable Options.
The title compound, C5D6ClN2O+·Cl-, crystallizes in the ortho-rhom-bic space group, Pbcm, and consists of a 4-chloro-2-methyl-6-oxo-3,6-di-hydro-pyrimidin-1-ium cation and a chloride anion where both moieties lie on a crystallographic mirror. The cation is disordered and was refined as two equivalent forms with occupancies of 0.750 (4)/0.250 (4), while the chloride anion is triply disordered with occupancies of 0.774 (12), 0.12 (2), and 0.11 (2). Unusually, the bond angles around the C=O unit range from 127.2 (6) to 115.2 (3)° and similar angles have been found in other structures containing a 6-oxo-3,6-di-hydro-pyrimidin-1-ium cation, including the monclinic polymorph of the title compound, which crystallizes in the monoclinic space group P21/c [Kawai et al. (1973 ▸). Cryst. Struct. Comm. 2, 663-666]. The cations and anions pack into sheets in the ab plane linked by N-H⋯Cl hydrogen bonds as well as C-H⋯O and Cl⋯O inter-actions. In graph-set notation, these form R 3 3(11) and R 3 2(9) rings. Theoretical calculations seem to indicate that the reason for the unusual angles at the sp 2 C is the electrostatic inter-action between the oxygen atom and the adjacent N-H hydrogen.New syntheses have been developed for the synthesis of (borohydrido-κ3 H)tris-[η5-(tri-methyl-sil-yl)cyclo-penta-dien-yl]uranium(IV), [U(BH4)(C8H13Si)3] or Cp'3U(BH4) (Cp' = C5H4SiMe3) and its structure has been determined by single-crystal X-ray crystallography. This compound crystallized in the space group P and the structure features three η 5-coordinated Cp' rings and a κ 3-coordinated (BH4)- ligand.The title compound, C9H7NO2S crystallizes with two independent mol-ecules (A and B) in the asymmetric unit with Z = 8. Both mol-ecules are almost planar with a dihedral angle between the isoxazole and thio-phen rings of 3.67 (2)° in mol-ecule A and 10.00 (1) ° in mol-ecule B. The packing of mol-ecules A and B is of an ABAB⋯ type along the b-axis direction, the configuration about the C=C bond is Z. In the crystal, the presence of C-H⋯O, C-H⋯ N and π-π inter-actions [centroid-centroid distances of 3.701 (2) and 3.766 (2) Å] link the mol-ecules into a three-dimensional architecture. An analysis of Hirshfeld surfaces shows the importance of C-H⋯O and C-H⋯N hydrogen bonds in the packing mechanism of the crystalline structure.The title compounds, 8-1-[3-(cyclo-pent-1-en-1-yl)benz-yl]piperidin-4-yl-2-meth-oxy-quinoline, C27H30N2O (I), and 8-4-[3-(cyclo-pent-1-en-1-yl)benz-yl]piperazin-1-yl-2-meth-oxy-quinoline, C26H29N3O (II), differ only in the nature of the central six-membered ring piperidine in I and piperazine in II. They are isoelectronic (CH cf. N) and isotypic; they both crystallize in the triclinic space group P with very similar unit-cell parameters. Both mol-ecules have a curved shape and very similar conformations. In the biaryl group, the phenyl ring is inclined to the cyclo-pentene mean plane (r.m.s. deviations = 0.089 Å for I and 0.082 Å for II) by 15.83 (9) and 13.82 (6)° in I and II, respectively, and by 67.68 (6) and 69.47 (10)°, respectively, to the mean plane of the quinoline moiety (r.m.s. deviations = 0.034 Å for I and 0.038 Å for II). The piperazine ring in I and the piperidine ring in II have chair conformations. In the crystals of both compounds, mol-ecules are linked by C-H⋯π inter-actions, forming chains in I and ribbons in II, both propagating along the b-axis direction. The principal contributions to the overall Hirshfeld surfaces involve H⋯H contacts at 67.5 and 65.9% for I and II, respectively. The major contribution to the inter-molecular inter-actions in the crystals is from dispersion forces (E dis), reflecting the absence of classical hydrogen bonds.In the title compound, C25H22N2O3S·0.04H2O, the central cyclo-hexane ring adopts a chair conformation. In the crystal, mol-ecules are linked by N-H⋯O, C-H⋯O, and C-H⋯N hydrogen bonds, forming the mol-ecular layers parallel to the bc plane, which inter-act by the van der Waals forces between them. A Hirshfeld surface analysis indicates that the contributions from the most prevalent inter-actions are H⋯H (41.2%), C⋯H/H⋯C (20.3%), O⋯H/H⋯O (17.8%) and N⋯H/H⋯N (10.6%).The title sterically congested piperazine derivative, C20H27FN2O2, was prepared using a modified Bruylants approach. A search of the Cambridge Structural Database identified 51 compounds possessing an N-tert-butyl piperazine substructure. Of these only 14 were asymmetrically substituted on the piperazine ring and none with a synthetically useful second nitro-gen. Given the novel chemistry generating a pharmacologically useful core, determination of the crystal structure for this compound was necessary. The piperazine ring is present in a chair conformation with di-equatorial substitution. Of the two N atoms, one is sp 3 hybridized while the other is sp 2 hybridized. Inter-molecular inter-actions resulting from the crystal packing patterns were investigated using Hirshfeld surface analysis and fingerprint analysis. Directional weak hydrogen-bond-like inter-actions (C-H⋯O) and C-H⋯π inter-actions with the dispersion inter-actions as the major source of attraction are present in the crystal packing.In the title compound, C33H26N4O4, the two fused five-membered rings and their N-bound aromatic substituents form a pincer-like motif. The relative conformations about the three chiral carbon atoms are established. In the crystal, a combination of C-H⋯O and C-H⋯N hydrogen bonds and C-H⋯π(ring) inter-actions leads to the formation of layers parallel to the bc plane. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H⋯H (44.3%), C⋯H/H⋯C (29.8%) and O⋯H/H⋯O (15.0%) contacts.In the title compounds C23H21ClN2O3 [I, namely 1-(4-chloro-phen-yl)-4-(4-methyl-phen-yl)-3,8-dioxo-1,2,5,6,7,8-hexa-hydro-quine-3-carb-oxy-lic acid] and C24H22N2O3 [II, namely 4-(4-meth-oxy-phen-yl)-1-(4-methyl-phen-yl)-2,5-dioxo-1,2,5,6,7,8-hexa-hydro-quinoline-3-carbo-nitrile], each of the cyclo-hexene and di-hydro-pyridine rings of the 1,2,5,6,7,8-hexa-hydro-quinoline moieties adopts a twisted-boat conformation. The asymmetric units of both compounds I and II consist of two independent mol-ecules (A and B). In II A, three carbon atoms of the cyclo-hexene ring are disordered over two sets of sites in a 0.670 (11)0.330 (11) occupancy ratio. In the crystal of I, mol-ecules are linked through classical N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif and with their mol-ecular planes parallel to the crystallographic (020) plane. Non-classical C-H⋯O hydrogen-bonding inter-actions connect the dimers, resulting in a three-dimensional network. In the crystal of II, mol-ecules are linked by C-H⋯N, C-H⋯O and C-H⋯π inter-actions, forming a three-dimensional network.In the title compound, C24H20ClNO2, the mean planes of 4-chloro-phenyl, 2-methyl-phenyl and phenyl-ene rings make dihedral angles of 62.8 (2), 65.1 (3) and 15.1 (2)°, respectively, with the 5-methyl-1,2-oxazole ring. In the crystal, mol-ecules are linked by inter-molecular C-H⋯N, C-H⋯Cl, C-H⋯π contacts and π-π stacking inter-actions between the phenyl-ene groups. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (48.7%), H⋯C/C⋯H (22.2%), Cl⋯H/H⋯Cl (8.8%), H⋯O/O⋯H (8.2%) and H⋯N/N⋯H (5.1%) inter-actions.The crystal structures of three inter-mediate compounds in the synthesis of 8-bromo-2,3,4,5-tetra-hydro-1,3,3-tri-methyl-dipyrrin are reported; 4-bromo-2-formyl-1-tosyl-1H-pyrrole, C12H10BrNO3S, (E)-4-bromo-2-(2-nitro-vin-yl)-1-tosyl-1H-pyrrole, C13H11BrN2O4S, and 6-(4-bromo-1-tosyl-pyrrol-2-yl)-4,4-dimethyl-5-nitro-hexan-2-one, C19H23BrN2O5S. The compounds show multitudinous inter-molecular C-H⋯O inter-actions, with bond distances and angle consistent in the series and within expectations, as well as varied packing types. The merits of collecting data beyond the standard resolution usually reported for small mol-ecules are discussed.Cyclo-addition reactions between 3-(5-ar-yloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(thio-phen-2-yl)prop-2-en-1-ones and thio-semicarbazide leads to the formation of reduced 3,4'-bi-pyrazole-2-carbo-thio-amides. SAR131675 clinical trial Further cyclo-addition of these inter-mediates with either diethyl acetyl-enedi-carboxyl-ate or 4-bromo-phenacyl bromide leads to reduced 3,4'-bi-pyrazoles carrying oxo-thia-zole or thia-zole substituents, respectively. The structures of two representative inter-mediates and two representative products established unambiguously the regiochemistry of the cyclo-addition reactions. The mol-ecules of 3'-methyl-5'-(2-methyl-phen-oxy)-1'-phenyl-5-(thio-phen-2-yl)-3,4-di-hydro-1'H,2H-3,4'-bi-pyra-zole-2-carbo-thio-amide, C25H23N5OS2 (Ia), are linked by N-H⋯N hydrogen bonds to form simple C(8) chains. The analogous compound 5'-(2,4-di-chloro-phen-oxy)-3'-methyl-1'-phenyl-5-(thio-phen-2-yl)-3,4-di-hydro-1'H,2H-3,4'-bi-pyra-zole-2-carbo-thio-amide hemihydrate crystallizes as a hemihydrate, C24H19Cl2N5OS2·0.5H2O (Ib), and the independent components are linked into a chain of spiro-fused R 4 4(20) rings by a combination of O-H⋯N and N-H⋯O hydrogen bonds. In the structure of ethyl (Z)-2-2-[3'-methyl-1'-phenyl-5-(thio-phen-2-yl)-5'-(2-methyl-phen-oxy)-3,4-di-hydro-1'H,2H-3,4'-bi-pyrazole-2-yl]-4-oxo-4,5-di-hydro-thia-zol-5-yl-ideneacetate, C31H27N5O4S2 (II), inversion-related pairs of mol-ecules are linked by paired C-H⋯π(arene) hydrogen bonds to form cyclic centrosymmetric dimers, but there are no direction-specific inter-molecular inter-actions in 4-(4-bromo-phen-yl)-2-[5'-(2,4-di-chloro-phen-oxy)-3'-methyl-1'-phenyl-5-(thio-phen-2-yl)-3,4-di-hydro-1'H,2H-3,4'-bi-pyrazole-2-yl]-4-thia-zole, C32H22BrCl2N5OS2 (III). Comparisons are made with the structures of some related compounds.The title compound, C17H19NO4, was synthesized by the reaction of 7-(di-ethyl-amino)-2-oxo-2H-chromene-3-carb-oxy-lic acid with allyl bromide and purified by flash column chromatography on silica gel. Crystals suitable for single-crystal X-ray diffraction were obtained by recrystallization from acetone. The aromatic core of the mol-ecule is not planar with the di-ethyl-amino group and with the carboxyl group that are rotated out of the 2-oxo-2H-chromene plane by 6.7 (2)° and 11.4 (2)°. The NC2 unit of the di-ethyl-amino group is planar with an angle sum close to 360°. Inter-molecular Car-H⋯Ocarbon-yl inter-actions lead to the formation of chains parallel to the b axis. X-ray powder diffraction analysis proves that the title compound was obtained as a pure phase.The title hydrated copper(I)-l-cysteine-chloride complex has a polymeric structure of composition [Cu16(CysH2)6Cl16]·xH2O n [CysH2 = HO2CCH(NH3 +)CH2S- or C3H7NO2S], namely, poly[[tetra-μ3-chlorido-deca-μ2-chlorido-di-chlorido-hexa-kis-(μ4-l-cysteinato)hexa-deca-copper] polyhydrate]. The copper atoms are linked by thiol-ate groups to form Cu12S6 nanoclusters that take the form of a tetra-kis cubocta-hedron, made up of a Cu12 cubo-octa-hedral subunit that is augmented by six sulfur atoms that are located symmetrically atop of each of the Cu4 square units of the Cu12 cubo-octa-hedron. The six S atoms thus form an octa-hedral subunit themselves. The exterior of the Cu12S6 sphere is decorated by chloride ions and trichlorocuprate units. Three chloride ions are coordinated in an irregular fashion to trigonal Cu3 subunits of the nanocluster, and four trigonal CuCl3 units are bonded via each of their chloride ions to a copper ion on the Cu12S6 sphere. The trigonal CuCl3 units are linked via Cu2Cl2 bridges covalently connected to equivalent units in neighboring nanoclusters.
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