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2-[5-Bromo-1-(3-chloro-benz-yl)-2-methyl-1H-indol-3-yl]acetic acid.

ABSTRACT: In the title compound, C18H15BrClNO2, the indole ring system forms a dihedral angle of 86.9 (2)° with the 3-chloro-benzyl ring. In the crystal, mol-ecules form inversion dimers connected via pairs of O-H⋯O hydrogen bonds.

SUBMITTER: Elkady M

PROVIDER: S-EPMC3588987 | biostudies-literature |

REPOSITORIES: biostudies-literature

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(2Z,3E)-2-{[1-(4-Chloro-benz-yl)-1H-indol-3-yl]methyl-idene}quinuclidin-3-one oxime.

Project description:In the title compound, C(23)H(22)ClN(3)O, the benzene ring of the 4-chorobenzyl group makes a dihedral angle of 78.56 (6)° with the best plane of the indole ring. The double bond connecting the aza-bicyclic and indole groups adopts a Z geometry. The geometry adopted by the C=N bond with respect to the N-OH bond is trans. The absolute configuration of the compound was determined from refinement of the Flack parameter.

| S-EPMC3052080 | biostudies-literature

cis-6-Bromo-4-(1-methyl-1H-indol-3-yl)-10,10a-dihydro-1H,4H-2,9-dioxa-3-aza-benz[f]azulene.

Project description:In the title compound, C(20)H(17)BrN(2)O(2), the seven-membered oxepine ring adopts a chair conformation. The indole moiety is essentially planar with a maximum deviation of 0.031 (3)Å. The indole ring system forms a dihedral angle of 21.87 (8)° with the mean plane of the 10-membered heterobicycle. The crystal packing is stabilized by inter-molecular C-H⋯O and C-H⋯π inter-actions.

| S-EPMC3051555 | biostudies-literature

3-(4-Bromo-phen-yl)-1-(4-chloro-benz-yl)-1H-pyrazole-5-carbaldehyde.

Project description:The title compound, C(17)H(12)BrClN(2)O, was synthesized by oxidation of [3-(4-bromo-phen-yl)-1-(4-chloro-benz-yl)-1H-pyrazol-5-yl]methanol under mild conditions. The pyrazole ring makes dihedral angles of 3.29 (9) and 74.91 (4)°, respectively, with the bromo-phenyl and chloro-phenyl rings.

| S-EPMC3394000 | biostudies-literature

3-(2-Bromo-benz-yl)-1-methyl-1H-imidazol-3-ium bromide.

Project description:In the title compound, C(11)H(12)BrN(2) (+)·Br(-), the imidazole and phenyl rings are nearly perpendicular, making a dihedral angle of 87.71?(7)°. The crystal structure is stabilized by non-classical inter-molecular C-H?Br hydrogen bonds and inversion-related mol-ecules are linked through ?-? inter-actions between the imidazole ring systems [centroid-centroid distance = 3.472?(6)?Å].

| S-EPMC3152033 | biostudies-literature

(4-Bromo-phen-yl)(1H-indol-7-yl)methanone.

Project description:In the crystal, the mol-ecules of the title compound, C(15)H(10)BrNO, are connected into centrosymmetric dimers by pairs of N-H?O hydrogen bonds. The dihedral angle between the planes of indole ring system and benzene ring is 50.13?(5)°. The indole plane is significantly less twisted from the plane of the central C-C(=O)-C bridge than the benzene plane [dihedral angles = 15.51?(3) and 40.13?(7)°, respectively]. The bond angles within the benzene ring show an approximately additive effect of the influence of both substituents.

| S-EPMC2971073 | biostudies-literature

(2Z)-N-(2-Chloro-benz-yl)-2-(2-oxo-2,3-dihydro-1H-indol-3-yl-idene)hydrazinecarbothio-amide.

Project description:In the title compound, C(16)H(13)ClN(4)OS, the isatin ring system is oriented at dihedral angles of 10.60 (7) and 72.60 (3)° with respect to the thio-semicarbazide and 2-chloro-benzyl groups, respectively. The near planarity of the isatin and thio-semicarbazide groups [r.m.s. deviations of 0.0420 and 0.0163 Å, respectively] is reinforced by intra-molecular N-H⋯O and N-H⋯N hydrogen bonds, which generate S(6) and S(5) rings, respectively. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R(2) (2)(8) loops. Aromatic π-π stacking inter-actions between the centroids of heterocyclic five-membered and benzene rings [distance = 3.6866 (11) Å] are also observed.

| S-EPMC3435743 | biostudies-literature

Crystal structure of (2-bromo-methyl-1-phenyl-sulfonyl-1H-indol-3-yl)(phen-yl)methanone.

Project description:In the title compound, C22H16BrNO3S, the phenyl rings make dihedral angles of 84.81 (16) and 61.67 (17)° with the indole ring system (r.m.s. deviation = 0.012 Å), while the phenyl rings are inclined to one another by 69.5 (2)°. The mol-ecular structure is stabilized by weak intra-molecular C-H⋯O hydrogen bonds. The sulfonyl S atom has a distorted tetra-hedral configuration. In the crystal, there are no significant inter-molecular inter-actions present.

| S-EPMC4384623 | biostudies-literature

2-[(E)-2-(1H-Indol-3-yl)ethen-yl]-1-methyl-pyridinium 4-bromo-benzene-sulfonate.

Project description:In the title compound, C(16)H(15)N(2) (+)·C(6)H(4)BrO(3)S(-), the cation exists in the E configuration and is essentially planar with a dihedral angle of 3.10 (5)° between the pyridinium ring and the indole ring system. The π-conjugated planes of the cation and the anion are inclined to each other at a dihedral angle of 64.32 (4)°. In the crystal structure, the cations are stacked in an anti-parallel manner along the a axis. The anions are linked into a chain along the a axis. The cations and the anions are linked into a three-dimensional network by N-H⋯O and weak C-H⋯O hydrogen bonds. The crystal structure is further stabilized by C-H⋯π inter-actions. A π-π inter-action between the five-membered heterocyclic ring of the indole system and the pyridinium ring is also observed with a centroid-centroid distance of 3.5855 (7) Å.

| S-EPMC2977651 | biostudies-literature

4-{5-[(2-Bromo-benz-yl)sulfan-yl]-1H-tetra-zol-1-yl}benzoic acid.

Project description:In the title compound, C15H11BrN4O2S, the tetra-zole ring makes dihedral angles of 45.97 (10) and 75.41 (1)°, respectively, with the benzoyl and bromo-benzene rings while the dihedral angle between the benzene rings is 73.77 (1)°. In the crystal, mol-ecules are linked through O-H⋯ N and C-H⋯ O hydrogen bonds, giving infinite chains in both the [110] and [1-10] directions. These chains are further connected by C-Br⋯π and C-O⋯π inter-actions and also by π-π stacking between tetra-zole rings [centroid-centroid distance = 3.312 (1) Å], generating a three-dimensional network.

| S-EPMC3770362 | biostudies-literature

1-(4-Bromo-benz-yl)-2-(4-bromo-phen-yl)-1H-benzimidazole.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C20H14Br2N2. In the first, the dihedral angles between the mean plane of the benzimidazole group and those of the 4-bromo-benzyl and 4-chloro-phenyl groups are 50.72?(17) and 71.29?(16)°, respectively, while the corresponding angles in the second mol-ecule are 42.09?(16) and 89.05?(17)°. The 4-bromo-benzyl and 4-bromo-phenyl groups make an angle of 68.1?(2) and 85.1?(21)° with each other in the two mol-ecules. In the crystal, weak C-H?N and C-H?Br hydrogen bonds link the mol-ecules along the c-axis direction. Br?Br inter-actions [3.5733?(9)Å] are also observed.

| S-EPMC4011315 | biostudies-literature

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