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2-(3-Fluoro-phen-yl)-3-methyl-sulfanyl-5-phenyl-1-benzofuran.

ABSTRACT: In the title compound, C(21)H(15)FOS, the dihedral angles between the mean plane of the benzofuran fragment and the pendant 3-fluoro-phenyl and phenyl rings are 1.76?(5) and 32.29?(5)°, respectively. In the crystal, mol-ecules are linked by a slipped ?-? inter-action between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.665?(2)?Å, inter-planar distance = 3.391?(2)?Å and slippage = 1.390?(2)?Å].

PROVIDER: S-EPMC3247405 | BioStudies |

REPOSITORIES: biostudies

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5-Bromo-2-methyl-3-(4-methyl-phenyl-sulfon-yl)-1-benzofuran.

Project description:In the title compound, C(16)H(13)BrO(3)S, the 4-methyl-phenyl group makes a dihedral angle of 70.1 (1)° with the mean plane [average deviation = 0.012 (2) Å] of the benzofuran unit. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds. There are also π-π inter-actions between the furan and benzene rings of adjacent benzofuran systems [centroid-centroid distances = 3.621 (2) and 3.665 (2) Å], along with halogen-halogen inter-actions [Br⋯Br separation = 3.674 (1) Å].

| S-EPMC3393953 | BioStudies

1-Ethyl-3-methyl-quinoxalin-2(1H)-one.

Project description:The asymmetric unit of the title compound, C(11)H(12)N(2)O, contains two independent mol-ecules. In the crystal structure, inter-molecular C-H?O hydrogen bonds link the mol-ecules. There are ?-? contacts between the quinoxaline rings [centroid-centroid distances = 3.446?(2), 3.665?(2), 3.645?(3) and 3.815?(3)?Å]. There also exist C-H?? contacts between the methyl groups and the quinoxaline rings.

2008-01-01 | S-EPMC2959506 | BioStudies

5-Bromo-3-ethyl-sulfinyl-7-methyl-2-(4-methyl-phen-yl)-1-benzo-furan.

Project description:In the title compound, C18H17BrO2S, the dihedral angle between the mean planes of the benzo-furan and 4-methyl-phenyl rings is 14.54?(5)°. In the crystal, mol-ecules are linked via pairs of ?-? inter-actions between the benzene and 4-methyl-phenyl rings, with centroid-centroid distances of 3.811?(3) and 3.755?(3)?Å. A similar inter-action is found between the furan and 4-methyl-phenyl rings, with a centroid-centroid distance of 3.866?(3)?Å between neighbouring mol-ecules. The mol-ecules are stacked along the a-axis direction. In addition, a short Br?O contact distance of 3.128?(2)?Å is observed between inversion-related dimers.

| S-EPMC3998609 | BioStudies

Dichlorido(5,5'-dimethyl-2,2'-bipyridine-?N,N')zinc(II).

Project description:The asymmetric unit of the title compound, [ZnCl(2)(C(12)H(12)N(2))], contains two independent mol-ecules. The Zn(II) atoms are four-coordinated in distorted tetra-hedral configurations by two N atoms from 5,5'-dimethyl-2,2'-bipyridine and two terminal Cl atoms. In the crystal structure, inter-molecular C-H?Cl hydrogen bonds link the mol-ecules. There are C-H?? contacts between the methyl groups and the pyridine and five-membered rings containing Zn(II) atoms; ?-? contacts also exist between the pyridine rings [centroid-centroid distances = 3.665?(5) and 3.674?(5)?Å].

| S-EPMC2960607 | BioStudies

1-Phenyl-isatin.

Project description:In the title compound, C(14)H(9)NO(2), the phenyl ring makes a dihedral angle of 50.59?(5)° with the mean plane of the isatin fragment. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O hydrogen bonds. The crystal structure also exhibits two slipped ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.968?(3)?Å, inter-planar distance = 3.484?(3)?Å and slippage = 1.899?(3)?Å], and between the phenyl rings of neighbouring mol-ecules [centroid-centroid distance = 3.968?(3)?Å, inter-planar distance = 3.638?(3)?Å and slippage = 1.584?(3)?Å].

2011-01-01 | S-EPMC3213483 | BioStudies

3-(4-Bromo-phenyl-sulfin-yl)-5-chloro-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)BrClO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 86.85?(6)° with the mean plane [mean deviation = 0.009?(2)?Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by slipped ?-? inter-actions between the benzene and the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.884?(2), inter-planar distance = 3.369?(2) and slippage = 1.945?(2)?Å], and between the 4-bromo-phenyl rings of adjacent mol-ecules [centroid-centroid distance = 3.882?(2), inter-planar distance = 3.552?(2) and slippage = 1.566?(2)?Å]. A Br?Br [3.6446?(4)?Å] halogen inter-action is also observed.

2012-01-01 | S-EPMC3393896 | BioStudies

5-Cyclo-hexyl-3-(2-fluoro-phenyl-sulfon-yl)-2-methyl-1-benzo-furan.

Project description:In the title compound, C21H21FO3S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean planes of the benzo-furan ring system and the fluoro-phenyl ring is 87.61?(3)°. In the crystal, mol-ecules related by inversion are linked into dimers via pairs of C-H?? inter-actions. These dimers are further linked by ?-? inter-actions between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.407?(2)?Å and between the 2-fluoro-phenyl rings of neighbouring mol-ecules [centroid-centroid distance = 3.742?(2)?Å], resulting in a three-dimensional supra-molecular network.

| S-EPMC3998567 | BioStudies

Crystal structure of 5-chloro-2,7-dimethyl-3-[(4-methyl-phenyl)-sulfon-yl]-1-benzo-furan.

Project description:In the title compound, C17H15ClO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.008?Å] and the 4-methyl-phenyl ring is 77.29?(4)°. In the crystal, mol-ecules are linked by ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.847?(2)?Å] and between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.743?(2)?Å]. The mol-ecules are stacked along the a-axis direction. In addition, pairs of C-H?O hydrogen bonds are observed between inversion-related dimers: these generate R 2 (2)(12) loops.

| S-EPMC4186162 | BioStudies

Bis[?-3,5-bis-(2-pyrid-yl)pyrazolato]bis-(hydrogensulfato)-dicopper(II) methanol disolvate.

Project description:The title compound, [Cu(2)(C(13)H(9)N(4))(2)(HSO(4))(2)]·2CH(3)OH, consists of discrete centrosymmetric dinuclear complex mol-ecules and methanol solvent mol-ecules. The Cu(II) atom shows a square-pyramidal coordination geometry and is bonded to four N atoms of the two bis-chelating 3,5-bis-(2-pyrid-yl)pyrazol-ate ions (bpypz(-)) and one O atom of the hydrogensulfate ion. The bpypz(-) ligands in the complex mol-ecule are virtually coplanar [dihedral angle between the mean ligand planes = 0.000(1)°] with the Cu(II) atom deviating in opposite directions from their best plane by 0.2080?(12)?Å. ?-? stacking inter-actions between the pyridyl and pyrazole rings [centroid-centroid distance = 3.391?(3)?Å] and strong O-H?O hydrogen bonds between the hydrogensulfate ligands and the methanol mol-ecules assemble the mol-ecules into a one-dimensional polymeric structure extending along the a axis. The methanol mol-ecule acts both as an accepter and a donor in the hydrogen bonding.

| S-EPMC3246951 | BioStudies

(E)-6-(4-Chloro-phen-yl)-4-[(2-cyano-3-phenyl-all-yl)sulfan-yl]-2,2-difluoro-3-phenyl-1,3,2-oxaza-borinin-3-ium-2-uide.

Project description:In the title compound, C25H18BClF2N2OS, the characteristic B-N and B-O bond lengths are 1.571?(3) and 1.458?(3)?Å, respectively. The phenyl rings form dihedral angles of 83.1?(1) and 64.6?(1)° with the chloro-phenyl ring. In the crystal, weak C-H?N, C-H?F, C-H?? and ?-? inter-actions [centroid-centroid distances 3.877?(6)?Å between the chloro-phenyl rings of neighbouring mol-ecules] held mol-ecules together, forming ladders along the b axis.

2013-01-01 | S-EPMC3647846 | BioStudies

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