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Jasinski J.P.,Keene State College | Butcher R.J.,Howard University | Hakim Al-Arique Q.N.M.,University of Mysore | Yathirajan H.S.,University of Mysore | Ramesha A.R.,RL Fine Chemical
Acta Crystallographica Section E: Structure Reports Online | Year: 2010

There are two independent mol-ecules (A and B) in the asymmetric unit of the title compound, C19H23NOS. In each mol-ecule, the seven-membered thiepine ring is bent into a slightly twisted V-shape. The dihedral angles between the mean planes of the two benzene rings fused to the thiepine ring are 75.7 (5) in mol-ecule A and 73.8 (4)° in mol-ecule B. In both mol-ecules, an intra-molecular O-H⋯N hydrogen bond occurs. In the crystal, weak inter-molecular C-H⋯O and C-H⋯π-ring inter-actions are observed. Source


Jasinski J.P.,Keene State College | Butcher R.J.,Howard University | Siddegowda M.S.,University of Mysore | Yathirajan H.S.,University of Mysore | And 2 more authors.
Acta Crystallographica Section E: Structure Reports Online | Year: 2011

In the cation of the title salt (systematic name: 5-{5-chloro-3-[4- (methylsulfonyl)phenyl]-2-pyridyl}-2-methylpyridinium 2,4,6-trinitrophenolate), C 18H 16ClN 2O 2S +· C 6H 2N 3O 7 -, the mean planes of the two pyridine rings in the bipyridine unit are twisted by 33.9 (2)° with respect to each other. The dihedral angles between the mean planes of the sulfonylbenzene ring and the chloropyridine and methylpyridine rings are 51.2 (0) and 49.3 (9)°, respectively. The picrate anion interacts with the protonated N atom through a bifurcated N - H⋯(O,O) hydrogen bond, forming an R 1 2(6) ring motif with the N atom from the methylpyridine group of an adjacent cation. N - H⋯O hydrogen bonds, weak C - H⋯O and π-π stacking interactions [centroid-centroid distances = 3.8192 (9)and 3.6749 (9)] occur in the crystal packing, creating a two-dimensional network structure along [110]. Source


Jasinski J.P.,Keene State College | Butcher R.J.,Howard University | Siddegowda M.S.,University of Mysore | Yathirajan H.S.,University of Mysore | Ramesha A.R.,RL Fine Chemical
Acta Crystallographica Section E: Structure Reports Online | Year: 2010

In the title mol-ecule, C 14H 11BrClNO 2, the dihedral angle between the mean planes of the bromo-substitued benzene and the chloro-substituted benzene rings is 1.8 (4) °. The nitro group is twisted by 15.8 (6)° from the mean plane of the benzene ring to which it is attached. The crystal packing is influenced by weak inter-molecular C - H⋯O inter-actions and weak π-π stacking inter-actions [centroid-centroid distances = 3.903 (2), 3.596 (2) and 3.903 (2) Å]. Source


Jasinski J.P.,Keene State College | Butcher R.J.,Howard University | Hakim Al-Arique Q.N.M.,University of Mysore | Yathirajan H.S.,University of Mysore | Ramesha A.R.,RL Fine Chemical
Acta Crystallographica Section E: Structure Reports Online | Year: 2010

The title compound, C18H23N2+·Cl-, is a non-merohedrally twinned salt [domains 0.9288 (3) and 0.0712 (3)] which crystallizes with four independent cation-anion pairs in the asymmetric unit. The seven-membered ring in each of the cations adopts a boat conformation, thus creating a butterfly effect within the ring system. The average value of the dihedral angle between the two aromatic rings in the four cations is 57.1 (1)°. The crystal packing is stabilized only slightly by a collection of inter-mediate N - H⋯Cl hydrogen-bonding inter-actions, which produce a weak, but cooperative, infinite, one-dimensional, inter-molecular hydrogen-bond network along the a axis. A MOPAC PM3 computational calculation gives support to these observations. Source


Jasinski J.P.,Keene State College | Butcher R.J.,Howard University | Siddegowda M.S.,University of Mysore | Yathirajan H.S.,University of Mysore | Ramesha A.R.,RL Fine Chemical
Acta Crystallographica Section E: Structure Reports Online | Year: 2010

There are two cation-dianion pairs in the asymmetric unit of the title compound, C 21H 27ClN 2O 3 2+·2C 6H 2N 3O 7 - {systematic name: 1-[2-(carb-oxy-meth-oxy)eth-yl]-4-[(R)-(4-chloro- phen-yl)phenyl-meth-yl]piperazine-1,4-diium bis-(2,4,6-trinitro-phenol-ate)}. The piperazine group in the levocetirizinium cation is protonated at both N atoms. The acetyl end groups form R 2 2(8) hydrogen-bonded motifs with adjacent cations. Each picrate anion inter-acts with the proponated N atom in the cation through a bifurcated N - H⋯O hydrogen bond, forming R 1 2(6) ring motifs. Strong and weak inter-molecular N - H⋯O and strong O - H⋯O hydrogen bonds, and weak π-ring and π-π stacking inter-actions [centroid-centroid distance = 3.7419 (14) Å] dominate the crystal packing, creating a three-dimensional supra-molecular structure. Source

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