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As for form III, the asymmetric unit contains two independent mol-ecules forming parallel chains in space group P212121, and the crystal structure combines features of monoclinic forms I and II.The title morpholino-chlorin, C46H16F20N4O3, was crystallized from hexa-ne/methyl-ene chloride as its 0.44 methyl-ene chloride solvate, C46H16F20N4O3·0.44CH2Cl2. The morpholino-chlorin was synthesized by stepwise oxygen insertion into a porphyrin using a 'breaking and mending strategy' NaIO4-induced diol cleavage of the corresponding 2,3-di-hydroxy-chlorin with in situ methanol-induced, acid-catalyzed intra-molecular ring closure of the inter-mediate secochlorins bis-aldehyde. Formally, one of the pyrrolic building blocks was thus replaced by a 2,3-di-meth-oxy-morpholine moiety. Like other morpholino-chlorins, the macrocycle of the title compound adopts a ruffled conformation, and the modulation of the porphyrinic π-system chromophore induces a red-shift of its optical spectrum compared to its corresponding chlorin analog. Packing in the crystal is governed by inter-actions involving the fluorine atoms of the penta-fluoro-phenyl substituents, dominated by C-H⋯F inter-actions, and augmented by short fluorine⋯fluorine contacts, C-F⋯π inter-actions, and one severely slipped π-stacking inter-action between two penta-fluoro-phenyl rings. The solvate methyl-ene chloride mol-ecule is disordered over two independent positions around an inversion center with occupancies of two × 0.241 (5) and two × 0.199 (4), for a total site occupancy of 88%.The syntheses and crystal structures for the compounds tetra-μ-aqua--tetra-kis-2-[aza-nid-yl-ene(oxido)meth-yl]phenolatotetra-kis-(μ2-3-hy-droxy-benzoato)dys-pro-s-ium(III)-tetra-manganese(III)sodium(I) N,N-di-methyl-acetamide deca-solvate, [DyMn4Na(C7H5O3)4(C7H4NO2)4(H2O)4]·10C4H9NO or [DyIIINa(4-OHben)412-MCMn(III)N(shi)-4(H2O)4]·10DMA, 1, and tetra-μ-aqua--tetra-kis-2-[aza-nid-yl-ene(oxido)meth-yl]phenolatotetra-kis-(μ2-3-hy-droxy-benzoato)dys-pros-ium(III)tetra-manganese(III)sodium(I) N,N-di-methylformamide tetra-solvate, [DyMn4Na(C7H5O3)4(C7H4NO2)4(H2O)4]·4C3H7NO or [DyIIINa(3-OHben)412-MCMn(III)N(shi)-4(H2O)4]·4DMF, 2, and where MC is metallacrown, shi3- is salicyl-hydroximate, 3-OHben is 3-hy-droxy-benzoate, DMA is N,N-di-methyl-acetamide, 4-OHben is 4-hy-droxy-benzoate, and DMF is N,N-di-methyl-formamide, are reported. For both 1 and 2, the macrocyclic metallacrown consists of an [MnIII-N-O] ring repeat unit, and the domed metallacrown captures two ions in the central cavity a DyIII ion on theuding the DyIII ion, one of the Mn ions, two of the Mn-bound 4-hy-droxy-benzoate ligands, the Mn-bridging salicyl-hydroximate ligand, and portions of the remaining three shi3- ligands. The occupancy ratio for the metallacrown disorder refined to 0.849 (9)0.151 (9). Two DMF solvent mol-ecules are also disordered, each over two orientations. The disorder ratios refined to 0.64 (3)0.36 (3) and to 0.51 (2)0.49 (2), respectively. For 2, the crystal under investigation was refined as a non-merohedric twin by a 90° rotation around the real a axis [twin ratio 0.9182 (8)0.0818 (8)].In the title compound, C24H23N3O3S, the dihedral angle between the fused pyrazole and pyridine rings is 1.76 (7)°. The benzene and meth-oxy phenyl rings make dihedral angles of 44.8 (5) and 63.86 (5)°, respectively, with the pyrazolo-[3,4-b] pyridine moiety. An intra-molecular short S⋯O contact [3.215 (2) Å] is observed. The crystal packing features C-H⋯π inter-actions.The compound La24Ru11 (tetra-cosa-lanthanum undeca-ruthenium) crystallizes in a Ce24Co11-type structure. The non-centrosymmetric crystal structure (space group P63mc) contains RuLa6 trigonal prisms, La6 octa-hedra and LaRu4 tetra-hedra and is closely related to that of Ce23Ni7Mg4. This communication highlights the crystal-chemical similarities and points out the differences between the two structures. All of the tested crystals were inversion twins.The solid-state structures of the hydro-fumarate salts of two N,N-di-alkyl-tryptamines, namely N-ethyl-N-propyl-tryptammonium (EPT) hydro-fumarate systematic name [2-(1H-indol-3-yl)eth-yl](meth-yl)propyl-aza-nium 3-carb-oxy-prop-2-enoate, C15H23N2+·C4H3O4-, and N-allyl-N-methyl-tryptammonium (MALT) hydro-fumarate systematic name [2-(1H-indol-3-yl)eth-yl](meth-yl)(prop-2-en-1-yl)aza-nium 3-carb-oxy-prop-2-enoate, C14H19N2+·C4H3O4-, are reported. Both compounds possess a protonated tryptammonium cation, and a hydro-fumarate anion in the asymmetric unit. The ethyl group of the EPT cation is modeled as a two-component disorder with 50% occupancy for each component. In the extended structure, N-H⋯O and O-H⋯O hydrogen bonds generate infinite two-dimensional networks parallel to the (001) plane for both compounds.The title compound, C15H12N2O, was synthesized by condensation reaction of 2-hy-droxy-5-methyl-benzaldehyde and 2-amino-benzo-nitrile, and crystallizes in the ortho-rhom-bic space group Pbca. The phenol ring is inclined to the benzo-nitrile ring by 25.65 (3)°. The configuration about the C=N bond is E, stabilized by a strong intra-molecular O-H⋯N hydrogen bond that forms an S(6) ring motif. In the crystal, C-H⋯O and C-H⋯N inter-actions lead to the formation of sheets perpendicular to the a axis. C-H⋯π inter-actions, forming polymeric chains along the a-axis direction, connect these sheets into a three-dimensional network. https://www.selleckchem.com/products/pentamidine.html A Hirshfeld surface analysis indicates that the most important contributions for the packing arrangement are from H⋯H and C⋯H/H⋯C inter-actions. The density functional theory (DFT) optimized structure at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined mol-ecular structure and the HOMO-LUMO energy gap is given.A series of related substituted 1-(3,4,5-tri-meth-oxy-phen-yl)azetidin-2-ones have been characterized 3-(4-fluoro-phen-yl)-4-(4-meth-oxy-phen-yl)-1-(3,4,5-tri-meth-oxy-phen-yl)azetidin-2-one, C25H24FNO5 (1), 3-(furan-2-yl)-4-(4-meth-oxy-phen-yl)-1-(3,4,5-tri-meth-oxy-phen-yl)azetidin-2-one, C23H23NO6 (2), 4-(4-meth-oxyphen-yl)-3-(naphthalen-1-yl)-1-(3,4,5-tri-meth-oxy-phen-yl)azetidin-2-one, C29H27NO5 (3), 3-(3,4-di-meth-oxy-phen-yl)-4-(4-meth-oxy-phen-yl)-1-(3,4,5-tri-meth-oxy-phen-yl)azetidin-2-one, C27H29NO7 (4) and 4,4-bis-(4-meth-oxy-phen-yl)-3-phenyl-1-(3,4,5-tri-meth-oxy-phen-yl)azetidin-2-one, C32H31NO6 (5). All of the compounds are racemic. The lactam and 3,4,5-tri-meth-oxy-phenyl rings are approximately co-planar and the orientation of the lactam and the 4-meth-oxy-phenyl substituent is approximately orthogonal. The chiral centres, although eclipsed by geometry, have torsion angles ranging from -7.27 to 13.08° for the 3 position, and -8.69 to 13.76° for the 4 position of the β-lactam. The structures display intra-molecular C-H⋯O bonding between the 3,4,5-tri-meth-oxy-phenyl ring and the lactam ketone.

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parkersaleh665837 の編集

シンビオ社会研究会原子力WEB教材