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N-Benzyl-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propanamine (N-benzylflouoxetine)
Nosheen Kanwal,Erum Akbar Hussain,Onur Sahin
Acta Crystallographica Section E , 2010, DOI: 10.1107/s1600536810012699
Abstract: In the title compound, C24H24F3NO, the N-benzyl derivative of fluoxetine {N-methyl-3-[4-(trifluoromethyl)phenoxy]benzenepropanamine}, the three aromatic rings A, B and C are inclined to one another by 76.77 (12)° for A/B, 17.05 (14)° for A/C and 89.66 (14)° for B/C. In the crystal structure, molecules are linked via C—H...π interactions to form one-dimensional chains propagating in the [010] direction.
3-Benzyl-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1H-pyrrolo[3,4-b]quinoline
K. Chinnakali,D. Sudha,M. Jayagobi,R. Raghunathan
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536809044547
Abstract: In the title compound, C31H30N2O2S, the pyrrolidine ring adopts a twist conformation while the tetrahydropyridine ring is in a half-chair conformation. The two rings are trans-fused. The pyridine-bound phenyl ring forms dihedral angles of 17.7 (1) and 48.1 (1)°, respectively, with the tosyl and benzyl phenyl rings. The molecular structure is stabilized by an N—H...π interaction involving the benzyl phenyl ring. In the crystal structure, molecules translated by one unit along the a axis are linked into chains by C—H...π interactions involving the benzene ring of the tosyl group.
3-Benzyl-7-chloro-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1H-pyrrolo[3,4-b]quinoline
K. Chinnakali,D. Sudha,M. Jayagobi,R. Raghunathan
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536809045267
Abstract: In the title compound, C31H29ClN2O2S, the pyrrolidine ring adopts an envelope conformation with the methine C atom adjacent to the NH group as the flap atom. The tetrahydropyridine ring has a half-chair conformation. The two rings are trans-fused. The chlorobenzene ring and the adjacent phenyl ring form a dihedral angle of 77.9 (1)°. The benzyl phenyl and the tosyl phenyl rings are oriented at a dihedral angle of 88.0 (1)°. In the crystal, molecules are linked into chains along the a axis by N—H...Cl and C—H...Cl hydrogen bonds and the adjacent chains are cross-linked via C—H...π interactions.
3-Benzyl-7-bromo-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1H-pyrrolo[3,4-b]quinoline
K. Chinnakali,D. Sudha,M. Jayagobi,R. Raghunathan
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536809045875
Abstract: In the title compound, C31H29BrN2O2S, the pyrrolidine ring is in a twist conformation and the tetrahydropyridine ring adopts an envelope conformation with the methine C atom adjacent to the NH group as the flap atom; the two rings are trans-fused. The bromobenzene ring and the nearest phenyl ring form a dihedral angle of 82.72 (10)°. The benzyl phenyl and the tosyl phenyl rings are oriented at a dihedral angle of 75.57 (11)°. An intramolecular N—H...π interaction is observed. In the crystal, molecules are linked into chains running along [101] by C—H...O hydrogen bonds and the chains are cross-linked via weak C—H...π interactions.
3-Benzyl-7-methyl-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1H-pyrrolo[3,4-b]quinoline
K. Chinnakali,D. Sudha,M. Jayagobi,R. Raghunathan
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536809044481
Abstract: In the title compound, C32H32N2O2S, the pyrrolidine ring adopts a twist conformation while the tetrahydropyridine ring is in a distorted half-chair conformation. The two rings are trans-fused. The dihedral angle between the sulfonyl and benzyl phenyl rings is 72.54 (14)°. The molecular structure is stabilized by C—H...O hydrogen bonds, and N—H...π interactions involving the benzyl phenyl ring. The screw-related molecules are linked into chains along the b axis by C—H...O hydrogen bonds and C—H...π interactions. Adjacent inversion-related chains interact via C—H...π interactions, forming a two-dimensional network parallel to the bc plane.
1-(2-Hydroxyethyl)-4-{3-[(E)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazine-1,4-diium bis(3-carboxyprop-2-enoate)
M. S. Siddegowda,Ray J. Butcher,Mehmet Akkurt,H. S. Yathirajan
Acta Crystallographica Section E , 2011, DOI: 10.1107/s160053681102722x
Abstract: In the title salt, C23H27F3N2OS+·2C4H3O4 , a non-merohedral twin [ratio of the twin components = 0.402 (1):0.598 (1)], the –CF3 group is disordered over two sets of sites with occupancy factors in the ratio 0.873 (2):0.127 (2). The dihedral angle between the two outer aromatic rings of the 9H-thioxanthene unit, whose thiopyran ring has a screw-boat conformation, is 33.01 (9)°. The diprotonated piperazine ring adopts a chair conformation. In the crystal, intermolecular O—H...O, N—H...O and C—H...O hydrogen bonds between neighboring molecules form zigzag chains along the a axis and contribute to the stabilization of the packing.
3-Chloro-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyridazine
Hakan Arslan,Semra Utku,Kenneth I. Hardcastle,Mehtap Gökçe
Acta Crystallographica Section E , 2010, DOI: 10.1107/s1600536810004137
Abstract: The title compound, C15H14ClF3N4, was synthesized from 3,6-dichloropyridazine and 1-[3-(trifluoromethyl)phenyl]piperazine. The piperazine ring is flanked by 3-chloropyridazine and 3-trifluoromethylphenyl rings and adopts a chair conformation, whereas the 3-chloropyridazine and 3-trifluoromethylphenyl rings are planar, with maximum deviations of 0.0069 (13) and 0.0133 (14) , respectively. The crystal structure is stabilized by weak intermolecular C—H...N hydrogen-bond interactions.
Synthesis, antimicrobial and antioxidant activities of 1-(1,4-benzodioxane-2-carbonyl)piperazine derivatives  [cached]
Lingappa Mallesha,Kikkeri Narasimhasetty Mohana
European Journal of Chemistry , 2011, DOI: 10.5155/eurjchem.2.2.193-199.282
Abstract: A series of novel 1-(1,4-benzodioxane-2-carbonyl)piperazine derivatives (6a-h) and (7a-e) were synthesized by nucleophilic substitution reaction of 1-(1,4-benzodioxane-2-carbonyl)piperazine (3) with various sulfonyl and acid chlorides. The newly synthesized compounds were characterized by elemental analyses, UV-visible, FT-IR, 1H NMR and LC-MS spectral studies. All compounds were evaluated for in vitro antibacterial, antifungal and antioxidant activities. Compound, 4-(2-trifluoromethyl)-benzenesulfonyl-1-(1,4-benzodioxane -2-carbonyl)piperazine (6b) exhibited significant antimicrobial activity against tested pathogenic bacterial and fungal strains. Compound, 4-(3-methoxy)-benzoyl-1-(1,4-benzodioxane-2-carbonyl)piperazine (7a) showed moderate antioxidant activity compared to standard drug by 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay method.
1-(2-Hydroxyethyl)-4-[3-(2-trifluoromethyl-9H-thioxanthen-9-ylidene)propyl]piperazine-1,4-diium dichloride: the dihydrochloride salt of flupentixol
M. S. Siddegowda,Ray J. Butcher,Mehmet Akkurt,H. S. Yathirajan
Acta Crystallographica Section E , 2011, DOI: 10.1107/s1600536811028182
Abstract: In the title compound, C23H27F3N2OS+·2Cl , the piperazinediium ring adopts a chair conformation. The dihedral angle between the two outer aromatic rings of the 9H-thioxanthene unit is 40.35 (18)°. The F atoms in the trifluoromethyl group are disordered over two sets of sites with occupancies of 0.803 (6) and 0.197 (6). In the crystal, molecules are connected by N—H...Cl, O—H...Cl C—H...O and C—H...Cl hydrogen bonds, forming chains propagating along [001]. There are also C—H...π interactions present in the crystal structure.
Pyridinium 4-(trifluoromethyl)benzenesulfonate
Gang Chen,Wei Xu,Zhen Yang,Zheng Fan
Acta Crystallographica Section E , 2009, DOI: 10.1107/s1600536809025835
Abstract: The title salt, C5H6N+·C7H4F3O3S , is an ion pair in which the pyridium cation is linked to the 4-(trifluoromethyl)benzenesulfonate anion by an N—H...O hydrogen bond. The F atoms of the trifluoromethyl group are disordered over two sites in a 0.584 (9):0.416 (9) ratio.
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