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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

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.


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.


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].


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.


Sheena Mary Y.,Fatima Mata National College | Yamuna T.S.,University of Mysore | Yathirajan H.S.,University of Mysore | Siddegowda M.S.,R.L. Fine Chemical | And 3 more authors.
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | Year: 2015

FT-IR and FT-Raman spectra of 10,10-Dimethylanthrone were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign vibrational bands obtained experimentally. In its most stable form, the title compound maintains C2v symmetry as determined by XRD results, where both methyl groups are staggered with respect to the corresponding C 23C24 and C23C28 bonds. The geometrical parameters (B3LYP/6-311++G(d,p)(5D,7F)) of the title compound are in agreement with the XRD results. The calculated HOMO and LUMO energies allow the calculations of atomic and molecular properties and they also showed that charge transfer occurs in the molecule. A detailed molecular picture of the title compound and its interactions were obtained from NBO analysis. As seen from the MEP map, negative potential regions are localized over the carbonyl group and are possible sites for electrophilic attack. The title compound, 10,10-Dimethylanthrone forms a stable complex with human topoisomerase-II as is evident from the ligand-receptor interactions and show appreciable antineoplastic activity. © 2014 Elsevier B.V. All rights reserved.


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].


PubMed | Fatima Mata National College, R.L. Fine Chemical, Dr Hari Singh Gour University, University of Mysore and 2 more.
Type: | Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy | Year: 2014

FT-IR and FT-Raman spectra of 10,10-Dimethylanthrone were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign vibrational bands obtained experimentally. In its most stable form, the title compound maintains C2v symmetry as determined by XRD results, where both methyl groups are staggered with respect to the corresponding C23-C24 and C23-C28 bonds. The geometrical parameters (B3LYP/6-311++G(d,p)(5D,7F)) of the title compound are in agreement with the XRD results. The calculated HOMO and LUMO energies allow the calculations of atomic and molecular properties and they also showed that charge transfer occurs in the molecule. A detailed molecular picture of the title compound and its interactions were obtained from NBO analysis. As seen from the MEP map, negative potential regions are localized over the carbonyl group and are possible sites for electrophilic attack. The title compound, 10,10-Dimethylanthrone forms a stable complex with human topoisomerase-II as is evident from the ligand-receptor interactions and show appreciable antineoplastic activity.

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