Faculty Publications
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Item 1-[5-Acetyl-2,6-dimethyl-4-(5-phenyl-1H-pyrazol-3-yl)-1, 4-dihydropyridin-3-yl]ethanone monohydrate(2012) Islor, A.M.; Malladi, S.; Sundershan, S.; Gerber, T.; Hosten, E.; Betz, R.In the title compound, C20H21N3O 2·H2O, the aza-substitued six-membered ring adopts a L4 B conformation. In the crystal, classical N-H?O, N-H?N and O-H?O hydrogen bonds connect the entities into a three-dimensional network. Intramolecular C-H?O contacts are also observed.Item Ethyl (Z)-3-(4-methylanilino)-2-[(4-methylphenyl)carbamoyl]prop-2-enoate(2012) Islor, A.M.; Garudachari, B.; Gerber, T.; Hosten, E.; Betz, R.The title compound, C20H22N2O3, is a secondary amine featuring an amide and an ester functionality in connection with a Michael system. The conformation about the C=C bond is E. Intramolecular N-H?O hydrogen bonds occur. In the crystal, C-H?O contacts connect the molecules into chains along the b-axis direction.Item 3-(4-Chlorophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole(2012) Islor, A.M.; Yaradoni, R.; Garudachari, B.; Gerber, T.; Hosten, E.; Betz, R.In the title compound, C15H12ClNO, the isoxazoline ring adopts an envelope conformation with the C atom bearing an unsubstituted phenyl ring as the flap atom. The chlorinated phenyl group is nearly in-plane with the four coplanar atoms of the heterocycle and the corresponding mean planes enclosing an angle of 1.16(7)°. The unsubstituted phenyl group attached to the envelope flap atom approaches a nearly perpendicular orientation relative to the isoxazoline ring with a dihedral angle of 74.93(7)°. In the crystal, weak C-H?O, C-H?N and C-H?? interactions connect the molecules into layers perpendicular to the a axis.Item Ethyl 4-({1-[2-(4-bromophenyl)-2-oxoethyl]-1H-1,2,3-triazol-4-yl}methoxy)- 8-(trifluoromethyl)quinoline-3-carboxylate(2012) Islor, A.M.; Garudachari, B.; Shivananda, K.N.; Gerber, T.; Hosten, E.; Betz, R.The title compound, C24H18BrF3N4O4, is a 1,2,3-triazole derivative featuring, among others, a quinoline-derived substituent. In the crystal, C-H?O, C-H?N and C-H?F contacts connect the molecules into a three-dimensional network. The shortest centroid-centroid distance between two aromatic systems is 3.896 (2) Å and is found between the two different six-membered rings of the quinoline scaffold in neighbouring molecules.Item Diethyl 2,6-dimethyl-4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-1,4- dihydropyridine-3,5-dicarboxylate(2012) Islor, A.M.; Malladi, S.; Telkar, S.; Gerber, T.; Hosten, E.; Betz, R.In the title compound, C23H27N3O4, the dihydropyridine ring adopts a 1,4 B conformation. Intramolecular C-H?O contacts occur. In the crystal, N-H?O and N-H?N hydrogen bonds and C-H?N contacts connect the molecules into strands along the a-axis direction.Item Quinolin-3-amine(2012) Islor, A.M.; Chandrakantha, B.; Shetty, P.; Gerber, T.; Hosten, E.; Betz, R.In the crystal structur of the achiral title compound, C9H 8N2, N-H?N hydrogen bonds connect the molecules into zigzag chains in [100]. Weak intermolecular N-H?? interactions further consolidate the crystal packing.Item Dimethyl 2,6-dimethyl-4-{3-[4-(methylsulfanyl)phenyl]-1H-pyrazol-4-yl}-1,4- dihydropyridine-3,5-dicarboxylate monohydrate(2012) Islor, A.M.; Vijesh, A.M.; Gerber, T.; Hosten, E.; Betz, R.In the title compound, C21H23N3O4S·H2O, the methylsulfanyl group is disordered over two sets of sites with site-occupancy factors of 0.631 (11) and 0.369 (11). The dihydropyridine ring adopts an E 4 conformation. In the crystal, classical O-H?N, O-H?O and N-H?O hydrogen bonds, as well as C-H?O and C-H?S contacts, connect the molecules into a three-dimensional network.Item Ethyl 4-oxo-8-trifluoromethyl-1,4-dihydroquinoline-3-carboxylate(2012) Garudachari, B.; Islor, A.M.; Satyanarayan, M.N.; Gerber, T.; Hosten, E.; Betz, R.The asymmetric unit of the title compound, C13H10F3NO3, contains two independent molecules with similar conformations. In the crystal, N-H?O hydrogen bonds link alternating independent molecules into chains in [-110]. In the chain, the quinoline planes of the independent molecules are almost perpendicular to each other, forming a dihedral angle of 89.8 (1)°. ?-? interactions between the aromatic rings of quinoline bicycles related by inversion centres [for two independent centrosymmetric dimers, the shortest centroid-centroid distances are 3.495 (1) and 3.603 (1) Å] link the hydrogen-bonded chains into layers parallel to (110). Weak C-H?F and C-H?O interactions further consolidate the crystal packing.Item Ethyl 3-(2-ethoxy-2-oxoethoxy)-6-(trifluoromethyl)furo[3,2-c]quinoline-2- carboxylate(2012) Garudachari, B.; Islor, A.M.; Vijesh, A.M.; Gerber, T.; Hosten, E.; Betz, R.In the title compound, C19H16F3NO6, a quinoline derivative featuring an annealated furan substituent, the mean planes of the carboxy substituents are at an angle of 74.3 (2)°. In the crystal, C-H?O contacts result in undulating chains along [110]. C-H?F contacts also occur. The shortest centroid-centroid distance between rings is 3.3376 (7) Å, involving two furan rings of neighbouring molecules.Item Redetermination of the structure of 4-amino-benzonitrile, C 7H6N2(2013) Islor, A.M.; Chandrakantha, B.; Gerber, T.; Hosten, E.; Betz, R.C7H6N2, monoclinic, P21/c (no. 14), a = 7.2382(6) Å, b = 5.4770(4) Å, c = 16.040(2) Å, ? = 101.680(4)°, V = 622.7 Å3, Z = 4, Rgt(F) = 0.0500, wRref(F2) = 0.1377, T = 200 K. © by Oldenbourg Wissenschaftsverlag, München.