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Synthesis of α,β'- and β,β'-linked dimethoxycarbonyldipyrromethanes by Rothemund-type condensation

2012-7-15, Journot, Guillaume, Stoeckli-Evans, Helen, Neier, Reinhard

The Rothemund-type condensation of methoxycarbonylpyrrole with acetone produces mainly the α,β'-linked dipyrromethane, a building block for the synthesis of N-confused macrocycles. The influence of the reaction conditions on the regioselectivity of the process is reported. The x-ray structures of the α,α'-, α,β'- and β,β'-linked dipyrromethanes show an interesting discrimination of the structurally different types of hydrogen bonds. [on SciFinder(R)]

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Catalytic Epoxidation of Alkenes by the Manganese Complex of a Reduced Porphyrinogen Macrocycle

2012, Bruyneel, Frederic, Letondor, Christophe, Bastuerk, Bjorn, Gualandi, Andrea, Pordea, Anca, Stoeckli-Evans, Helen, Neier, Reinhard

The present paper details the first application of a fully reduced meso-octamethylporphyrinogen macrocycle as an effective ligand for simple operative manganese-catalyzed alkene epoxidn. The efficiency of the novel catalyst was detd. in the presence of various oxidants, apical ligands and acidic/basic additives. Higher reactivity was found in favor of electron-rich alkenes, whereas an electron-deficient conjugated alkene appeared to be a poor substrate in the screening. Sulfur additives were active as apical ligands, whereas nitrogen-contg. additives influenced the reactivity only moderately. Cis-Stilbene and 3?-acetoxy-5-cholestene were epoxidized in a stereoselective manner. The x-ray structures of the new manganese complexes were detd. and showed a rigid planar coordination geometry of the satd. macrocyclic ligand to the metal center. [on SciFinder(R)]

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2,2'-(Propane-2,2-diyl)bis(1H-pyrrole)

2010, Journot, Guillaume, Neier, Reinhard, Stoeckli-Evans, Helen

2,2'-(Propane-2,2-diyl)bis(1H-pyrrole), C11H14N2, crystd. with 2 independent mols. (A and B) in the asym. unit. The 2 mols. differ only slightly, with the pyrrole rings being inclined to 1 another at a dihedral angle of 87.67(8)° in mol. A and 88.09(7)° in mol. B. In the crystal, there are no classical H bonds, but the 2 pyrrole NH groups of 1 mol. are involved in N-H···? interactions with the pyrrole rings of the other mol. In this manner, a compact box-like arrangement of the 2 independent mols. is formed. Crystallog. data are given. [on SciFinder(R)]

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1,4-Bis[4-(tert-butyldiphenylsilyl)buta-1,3-diynyl]benzene

2010, Thevenet, Damien, Neier, Reinhard, Stoeckli-Evans, Helen

The title centrosym. mol., C46H42Si2, is composed of a central benzene ring with buta-1,3-diynyl chains at positions 1 and 4. These chains are terminated by tert-butyldiphenylsilyl groups, hence the mol. is dumbbell in shape. The mols. are connected via C-H...? interactions in the structure, so forming an undulating 2D network in the bc plane. There is also a weak ?-? interaction involving centrosym. related Ph rings with a centroid-centroid distance of 3.8359(11) Å. Crystal data: monoclinic, P21/c, a = 8.535(1), b = 17.2060(14), c = 13.4923(14) Å, ? = 104.064(9)°, Z = 2, 3260 obsd. reflections with I > 2(I), 220 refined parameters, R[F2 > 2?(F2)] = 0.044, wR(F2) = 0.104. [on SciFinder(R)]

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4-Chlorobenzoyl-meso-octamethylcalix[2]pyrrolidino[2]pyrrole: an acyl chloride derivative of a partially reduced calix[4] pyrrole

2012, Journot, Guillaume, Neier, Reinhard, Stoeckli-Evans, Helen

In the title compd., C35H47ClN4O, the two pyrrolidine rings have envelope conformations. The conformation of the macrocycle is stabilized by N-H···N H bonds and a C-H···N interaction. The benzoyl ring is inclined to the adjacent pyrrole ring by 11.66(11)°, with a centroid-centroid distance of 3.7488(13) Å. In the crystal, mols. are linked by N-H···O H bonds into helical chains propagating in [010] and C-H···O and C-H···? interactions are also obsd. [on SciFinder(R)]

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2-[2-(Pyrrolidin-2-yl)propan-2-yl]-1H-pyrrole and its amide derivative 1-{2-[2-(1H-pyrrol-2-yl)propan-2-yl]pyrrolidin-1-yl}ethanone

2012, Journot, Guillaume, Neier, Reinhard, Stoeckli-Evans, Helen

In the title compds., C11H18N2, (II), and C13H20N2O, (III), the pyrrolidine rings have twist conformations. Compd. (II) crystallizes with two independent mols. (A and B) in the asym. unit. The mean planes of the pyrrole and pyrrolidine rings are inclined to one another by 89.99 (11) and 89.35 (10)° in mols. A and B, resp. In (III), the amide deriv. of (II), the same dihedral angle is much smaller, at only 13.42 (10)°. In the crystal structure of (II), the individual mols. are linked via N-H···N hydrogen bonds to form inversion dimers, each with an R22(12) graph-set motif. In the crystal structure of (III), the mols. are linked via N-H···O hydrogen bonds to form inversion dimers with an R22(16) graph-set motif. [on SciFinder(R)]

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4,4-Bis(1H-pyrrol-2-yl)pentanol

2010, Journot, Guillaume, Neier, Reinhard, Stoeckli-Evans, Helen

The achiral 4,4-bis(1H-pyrrol-2-yl)pentanol, C13H18N2O, crystd. in the chiral monoclinic space group P21. The pyrrole rings are inclined to 1 another by 62.30(11)°, and the PrOH chain is in an extended conformation. In the crystal, the 2 pyrrole NH groups are involved in intermol. N-H···O H bonds, giving a helical arrangement propagating along the b axis. An interesting feature of the crystal structure is the absence of any conventional H bonds involving the hydroxy H atom. There is a weak intermol. O-H···? interaction involving 1 of the pyrrole rings. Crystallog. data are given. [on SciFinder(R)]

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4-Methoxybenzoyl-meso-octamethylcalix[2]pyrrolidino[2]pyrrole: an acyl chloride derivative of a partially reduced calix[4]pyrrole

2012, Journot, Guillaume, Neier, Reinhard, Stoeckli-Evans, Helen

In the title compd., C36H50N4O2, the two pyrrolidine rings have envelope conformations. The conformation of the macrocycle is stabilized by N-H···N H bonds and a C-H···N interaction. The benzoyl ring is inclined to an adjacent pyrrole ring by 6.76(9)°, with a centroid-to-centroid distance of 3.6285(10) Å. In the crystal, apart from a C-H···O and a C-H···? interaction, mols. are linked via an N-H···O H bond, giving helical chains propagating along [010]. Crystallog. data and at. coordinates are given. [on SciFinder(R)]

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2,2'-[(2S*,6R*)-Piperidine-2,6-diyl]dipropan-2-ol

2012, Journot, Guillaume, Neier, Reinhard, Stoeckli-Evans, Helen

In the title compd., C11H23NO2, the piperidine ring has a chair conformation. The two hydroxy H atoms are disordered over two positions with fixed occupancy ratios of 0.57:0.43 and 0.63:0.37. In the mol., there are two short N-H···O interactions. In the crystal, four symmetry-related mols. are linked by O-H···O H bonds to form a cage-like arrangement, centered about the point of intersection of three 2-fold axes. These cages stack along the [100] direction. Crystallog. data and at. coordinates are given. [on SciFinder(R)]

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2-(2-Naphthyl)-1,3-dioxane

2010, Thevenet, Damien, Neier, Reinhard, Stoeckli-Evans, Helen

The title compd., C14H14O2, crystallizes in the chiral monoclinic space group P21. Crystallog. data and at. coordinates are given. This acetal is composed of a planar naphthalene ring with a 1,3-dioxane ring substituent, which has a chair conformation. In the crystal structure, symmetry-related mols. are connected via a weak C-H...O interaction to form a helical chain propagating in [010]. While there are no ?-? stacking interactions present, there are weak C-H...? interactions involving the naphthalene arom. rings, which link the helical chains to form a two-dimensional network in the (011) plane. [on SciFinder(R)]