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Crystal structure of ethyl 2-(2,4,5-tri-meth-oxy-phen-yl)quinoline-4-carboxyl-ate.

ABSTRACT: In the title compound, C21H21NO5, the dihedral angle between the quinoline ring system (r.m.s. deviation = 0.028 Å) and the tri-meth-oxy-benzene ring is 43.38 (5)°. The C atoms of the meth-oxy groups deviate from their attached benzene ring by -0.396 (2), -0.049 (2) and 0.192 (2) Å for the ortho-, meta- and para-substituents, respectively. The pendant ethyl chain is disordered over two orientations in a 0.527 (5):0.473 (5) ratio. A short intra-molecular C-H⋯O contact closes an S(6) ring. In the crystal, inversion dimers linked by pairs of weak C-H⋯O inter-actions generate R 2 (2)(6) loops. The dimers are linked by further C-H⋯O inter-actions to generate [1-10] chains.

SUBMITTER: Shrungesh Kumar TO

PROVIDER: S-EPMC4518944 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of ethyl 2-chloro-5,8-di-meth-oxy-quinoline-3-carboxyl-ate.

Project description:In the title compound, C14H14ClNO4, the dihedral angle between the quinoline ring system (r.m.s. deviation = 0.0142 Å) and ester planes is 18.99 (3)°. The C-O-C-Cm (m = meth-yl) torsion angle is -172.08 (10)°, indicating a trans conformation. In the crystal, the mol-ecules are linked by C-H⋯O and C-H⋯N inter-actions, generating layers lying parallel to (101). Aromatic π-π stacking [centroid-centroid distances = 3.557 (2) and 3.703 (2)Å] links the layers into a three-dimensional network.

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Ethyl 3-(2-eth-oxy-2-oxoeth-oxy)-6-(tri-fluoro-meth-yl)furo[3,2-c]quinoline-2-carboxyl-ate.

Project description:In the title compound, C19H16F3NO6, a quinoline derivative featuring an annealated furan substituent, the mean planes of the carb-oxy 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 mol-ecules.

| S-EPMC3588983 | biostudies-literature

Crystal structure of ethyl 6-methyl-2-oxo-4-(3,4,5-tri-meth-oxy-phen-yl)-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C17H22N2O6, the di-hydro-pyrimidine ring adopts a flattened boat conformation. The dihedral angle between the benzene ring and the mean plane of the di-hydro-pyrimidine ring is 75.25 (6)°. In the crystal, mol-ecules are linked via pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif which are linked through N-H⋯O and weak C-H⋯O hydrogen bonds. These, together with π-π ring inter-actions [centroid-centroid distance = 3.7965 (10) Å], give an overall three-dimensional structure.

| S-EPMC4350754 | biostudies-literature

Ethyl 8-meth-oxy-4-oxo-1,4-di-hydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C13H13NO4, the asymmetric unit contains four independent mol-ecules, each exhibiting an intra-molecular N-H?O hydrogen bond. The ethyl group in one of the four mol-ecules is disordered, with a refined occupancy ratio of 0.295?(16):0.705?(16). A face-to-face stacking inter-action is found between the benzene rings of the quinoline units of two of the mol-ecules [centroid-centroid distance = 3.541?(2)?Å], which are sandwiched by the other two mol-ecules through N-H?O hydrogen bonding. In the crystal, the sandwiched mol-ecules are assembled via stacking inter-actions along the b-axis direction with their translation-symmetry equivalents [centroid-centroid distance = 3.529?(2)?Å], and are further linked through N-H?O hydrogen bonding. The other two mol-ecules are linked via stacking inter-actions with their inversion-symmetry equivalents [centroid-centroid distances = 3.512?(3) and 3.716?(4)?Å] and via N-H?O hydrogen bonding.

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Crystal structure of ethyl 6-chloro-methyl-2-oxo-4-(2,3,4-tri-meth-oxy-phen-yl)-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C17H21ClN2O6, the di-hydro-pyrimidine ring adopts a flattened envelope conformation, with the sp (3)-hybridized C atom forming the flap. The dihedral angle between the least-squares planes of the benzene and di-hydro-pyrimidine rings is 88.09 (6)°. An intra-molecular C-H⋯O hydrogen bond generates an S(6) ring. In the crystal, mol-ecules are linked via pairs of N-H⋯O hydrogen bonds, forming inversion dimers with an R 2 (2)(8) ring motif, and the dimers are linked via further pairs of N-H⋯O hydrogen bonds, forming R 2 (2)(14) rings and chains of mol-ecules along [111]. Pairs of inversion-related chains are linked via weak C-H⋯π inter-actions.

| S-EPMC4518964 | biostudies-literature

Crystal structure of tri-aqua-(1,10-phen-anthroline-?(2) N,N')(2,4,5-tri-fluoro-3-meth-oxy-benzoato-?O (1))cobalt(II) 2,4,5-tri-fluoro-3-meth-oxy-benzoate.

Project description:The title salt, [Co(C8H4F3O3)(C12H8N2)(H2O)3](C8H4F3O3), was obtained under solvothermal conditions by the reaction of 2,4,5-tri-fluoro-3-meth-oxy-benzoic acid with CoCl2 in the presence of 1,10-phenanthroline (phen). The Co(II) ion is octa-hedrally coordinated by two N atoms [Co-N = 2.165?(2) and 2.129?(2)?Å] from the phen ligand, by one carboxyl-ate O atom [Co-O = 2.107?(1)?Å] and by three O atoms from water mol-ecules [Co-O = 2.093?(1), 2.102?(1) and 2.114?(1)?Å]. The equatorial positions of the slightly distorted octa-hedron are occupied by the N atoms, the carboxyl-ate O and one water O atom. An intra- and inter-molecular O-H?O hydrogen-bonding network between the water-containing complex cation and the organic anion leads to the formation of ribbons parallel to [010].

| S-EPMC4257257 | biostudies-literature

Crystal structure of ethyl 2-(3,5-di-fluoro-phen-yl)quinoline-4-carboxyl-ate.

Project description:In the title compound, C18H13F2NO2, the two rings of the quinoline system are fused almost coaxially, with a dihedral angle between their planes of 2.28?(8)°. The plane of the attached benzene ring is inclined to the plane of the quinoline system by 7.65?(7)°. The carboxyl-ate group attached to the quinoline system is in an anti-periplanar conformation. There is a short intra-molecular C-H?O contact involving the carbonyl group. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, forming chains lying in the (1-10) plane.

| S-EPMC4420057 | biostudies-literature

2,3-Diamino-pyridinium 4-meth-oxy-quinoline-2-carboxyl-ate.

Project description:In the 4-meth-oxy-quinoline-2-carboxyl-ate anion of the title salt, C5H8N3(+)·C11H8NO3(-), the dihedral angle between the quinoline ring system and the carboxyl-ate group is 16.54?(15)°. In the crystal, the cations and anions are linked via N-H?O and N-H?N hydrogen bonds, forming a centrosymmetric 2 + 2 aggregate with R2(2)(9) and R4(2)(8) ring motifs. These units are further connected via N-H?O hydrogen bonds into a layer parallel to the bc plane. The crystal structure is also stabilized by weak C-H?O hydrogen bonds and ?-? inter-actions between pyridine rings [centroid-centroid distance = 3.5886?(8)?Å] and between pyridine and benzene rings [centroid-centroid distance = 3.6328?(8)?Å].

| S-EPMC3589023 | biostudies-literature

Ethyl 1-[(4-acetyl-2-methoxy-phen-oxy)meth-yl]cyclo-propane-1-carboxyl-ate.

Project description:In the title compound, C(16)H(20)O(5), the dihedral angle between the planar rings, viz. benzene and cyclo-propane, is 52.1?(2)°. Mol-ecules are connected in the crystal via weak inter-molecular C-H?O hydrogen bonds, forming chains in the [001] direction.

| S-EPMC2968388 | biostudies-literature

Ethyl 1-phenyl-2-[4-(trifluoro-meth-oxy)phen-yl]-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(23)H(17)F(3)N(2)O(3), an intra-molecular C-H⋯F hydrogen bond generates an S(6) ring motif. The essentially planar 1H-benzimidazole ring system [maximum deviation = 0.021 (2) Å] forms dihedral angles of 25.00 (10) and 62.53 (11)° with the trifluoro-meth-oxy-substituted benzene and phenyl rings, respectively. The twist of the ethyl acetate group from the least-squares plane of the 1H-benzimidazole ring system is defined by a C(=O)-O-C-C torsion angle of 79.5 (3)°. In the crystal, mol-ecules are linked into a two-dimensional network parallel to the bc plane by weak C-H⋯N and C-H⋯O hydrogen bonds. Weak C-H⋯π inter-actions also observed.

| S-EPMC3435731 | biostudies-literature

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