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Ethyl 4-({1-[2-(4-bromo-phen-yl)-2-oxo-eth-yl]-1H-1,2,3-triazol-4-yl}meth-oxy)-8-(trifluoro-meth-yl)quinoline-3-carboxyl-ate.

ABSTRACT: 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 mol-ecules 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 mol-ecules.

SUBMITTER: Islor AM

PROVIDER: S-EPMC3588982 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Ethyl 4-{[1-(2,4-dichloro-benz-yl)-1H-1,2,3-triazol-4-yl]meth-oxy}-8-(trifluoro-meth-yl)quinoline-3-carboxyl-ate.

Project description:In the title compound, C(23)H(17)Cl(2)F(3)N(4)O(3), the triazole ring makes dihedral angles of 50.27?(6) and 82.78?(7)° with the quinoline ring system and the dichloro-substituted benzene ring. The dihedral angle between the quinoline and dichloro-substituted benzene rings is 38.17?(4)°. In the crystal, mol-ecules are linked via C-H?N, C-H?F and C-H?O hydrogen bonds into a three-dimensional network. The crystal is further consolidated by C-H?? contacts to the triazole ring and inversion-related ?-? inter-actions between the benzene and pyridine rings of quinoline systems [centroid-centroid distance = 3.7037?(7)?Å].

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Ethyl 1-(2,4-dichloro-benz-yl)-4-oxo-7-trifluoro-meth-yl-1,4-dihydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C(20)H(14)Cl(2)F(3)NO(3), the trifluromethyl group is disordered over two sets of sites in a 0.784?(10):0.216?(10) ratio. The quinoline ring system is essentially planar with a maximum deviation of 0.058?(2)?Å for the N atom and forms dihedral angles of 89.23?(11) and 8.13?(17)°, respectively with the mean planes of the benzene ring and the carboxyl-ate group. In the crystal, pairs of weak C-H?O and C-H?F hydrogen bonds link mol-ecules into centrosymmetric dimers. The crystal structure is further stabilized by weak ?-? [centroid-centroid distance = 3.624?(2)?Å] inter-actions.

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{5-Methyl-1-[8-(trifluoro-meth-yl)quinolin-4-yl]-1H-1,2,3-triazol-4-yl}(morpholino)methanone.

Project description:In the title mol-ecule, C(18)H(16)F(3)N(5)O(2), the dihedral angle between the pyridine ring and the fused benzene ring is 4.50 (10)°. The triazole ring makes dihedral angles of 54.48 (12) and 57.91 (11)° with the pyridine and benzene rings, respectively. The morpholine ring atoms are disordered over two positions; the site-occupancy factors are ca 0.53 and 0.47. Inter-molecular C-H⋯F hydrogen bonding is found in the crystal structure. Furthermore, C-H⋯O and C-H⋯N intra-molecular contacts are also present.

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2-Oxo-4-trifluoro-meth-yl-2H-chromen-7-yl 2-bromo-2-methyl-propano-ate.

Project description:In the title compound, C(14)H(10)BrF(3)O(4), the coumarin ring system is almost plannar (r.m.s. deviation = 0.025?Å) and a short C-H?F contact occurs. The propano-ate fragment is orientated almost perpendicular to the ring [dihedral angle = 71.80?(12)°]. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, generating [100] chains.

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1-{1-[2,8-Bis(trifluoro-meth-yl)-4-quin-olyl]-5-methyl-1H-1,2,3-triazol-4-yl}ethanone.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(16)H(10)F(6)N(4)O. The triazole ring is not coplanar with the quinoline ring system; the dihedral angle between the two planes being 74.47 (12) and 63.97 (13)° in the two mol-ecules. The crystal structure is characterized by inter-molecular C-H⋯F, C-H⋯N and C-H⋯O hydrogen bonding. Weak intra-molecular C-H⋯F inter-actions are observed. Disorder is observed in two F atoms of one of the trifluoro-methyl groups of one independent mol-ecule [occupancy ratios 0.77 (3):0.23 (3) and 0.77 (4):0.23 (4)] and in all three F atoms of one of the trifluoro-methyl groups of the second independent mol-ecule [occupancy ratios 0.520 (14):0.480 (14), 0.615 (17):0.385 (17) and 0.783 (11):0.217 (11)]. The O atom is also disordered over two positions with occupancies of 0.60 (13) and 0.40 (13) in the first mol-ecule.

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Ethyl 1-(2-bromo-eth-yl)-3-(4-meth-oxy-phen-yl)-1H-pyrazole-5-carboxyl-ate.

Project description:In the title compound, C(15)H(17)BrN(2)O(3), the dihedral angle between the benzene and pyrazole rings is 5.63 (2)°. The crystal packing is stabilized by weak π-π stacking inter-actions [centroid-centroid distance = 3.927 (5) Å] and inter-molecular C-H⋯O and C-H⋯Br hydrogen bonds.

| S-EPMC3414964 | biostudies-literature

Ethyl 1-[2-(morpholin-4-yl)eth-yl]-2-[4-(trifluoro-meth-yl)phen-yl]-1H-benzimid-azole-5-carboxyl-ate.

Project description:In the title compound, C(23)H(24)F(3)N(3)O(3), the morpholine ring adopts a chair conformation. The benzimidazole ring is approximately planar, with a maximum deviation of 0.028?(1)?Å for one of the unsubstituted C atoms. The benzimidazole ring makes dihedral angles of 35.66?(4) and 75.45?(5)° with the attached phenyl and morpholine rings, respectively. In the crystal structure, adjacent mol-ecules are linked via C-H?F and C-H?O hydrogen bonds to form a two-dimensional network.

| S-EPMC3089142 | biostudies-literature

2-Amino-7,7-dimethyl-5-oxo-4-[3-(trifluoro-meth-yl)phen-yl]-1,4,5,6,7,8-hexa-hydro-quinoline-3-carbonitrile.

Project description:In the title mol-ecule, C19H18F3N3O, the dihydro-pyridine and cyclo-hexene rings both adopt sofa conformations. The five essentially planar atoms of the dihydro-pyridine ring [maximum deviation = 0.039?(2)?Å] form a dihedral angle of 88.19?(8)° with the benzene ring. The F atoms of the trifluoro-methyl group were refined as disordered over two sets of sites in a 0.840?(3):0.160?(3) ratio. In the crystal, N-H?O and N-H?N hydrogen bonds link mol-ecules into a two-dimensional network parallel to (100).

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3-[(1-Benzyl-1H-1,2,3-triazol-5-yl)meth-yl]-6-bromo-2-phenyl-3H-imidazo[4,5-b]pyridine.

Project description:There are two crystallographically independent mol-ecules in the asymmetric unit of the title compound, C(22)H(17)BrN(6). The dihedral angles between the imidazo[4,5-b]pyridine mean plane and the phenyl rings are 20.4 (2) and 24.0 (2)° in the two mol-ecules. The orientation of triazoles compared to the imidazo[4,5-b]pyridine system is almost the same in both mol-ecules, with dihedral angles of 64.2 (2) and 65.1 (2)°. However, the main difference between the two mol-ecules lies in the arrangement of the phenyl groups compared to imidazo[4,5-b]pyridine in each mol-ecule. Indeed, in the first mol-ecule the dihedral angle between the plane of the phenyl ring and that of the imidazo[4,5-b]pyridine system is 67.7 (2)°, while in the second mol-ecule the plane of the phenyl ring is almost perpendicular to that of the imidazo[4,5-b]pyridine system with a dihedral angle of 86.0 (2)°.

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Crystal structure of 2-{[1-(4-bromo-benz-yl)-1H-1,2,3-triazol-4-yl]meth-oxy}naph-thalene-1,4-dione.

Project description:In the title compound, C20H14BrN3O3, the benzene ring makes dihedral angles of 71.30 (11) and 68.95 (14)° with the naphthalene ring system and the triazole ring, respectively. The latter two ring systems are coplanar, with a dihedral angle of 2.92 (12)°. The O atoms deviate from the naphthalene ring system by 0.029 (2) and -0.051 (2) Å. In the crystal, mol-ecules are linked by C-H⋯O and C-H⋯N hydrogen bonds, forming ribbons parallel to (10-1). The ribbons are linked via C-H⋯O and π-π stacking inter-actions [centroid-centroid distance = 3.4451 (14) Å], forming slabs parallel to the bc plane.

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