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Isoamyl 2-(5-bromo-3-methyl-sulfin-yl-1-benzofuran-2--yl)acetate.

ABSTRACT: In the title compound, C(16)H(19)BrO(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The crystal structure exhibits aromatic ?-? inter-actions between the benzene rings of adjacent mol-ecules [centroid-centroid distance = 3.643?(2)?Å] and nonclassical C-H?O hydrogen bonds.

PROVIDER: S-EPMC2969326 | BioStudies | 2009-01-01T00:00:00Z

REPOSITORIES: biostudies

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Butyl 2-(5-bromo-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:In the title compound, C(15)H(17)BrO(4)S, the methyl-sulfinyl O atom and the methyl substituents lie on opposite sides of the plane through the benzofuran fragment. The crystal structure is stabilized by ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.698?(4)?Å], and by C-H?? inter-actions between a methyl-ene H atom of the butyl group and the benzene ring of the benzofuran system. Additionally, the crystal structure exhibits weak inter-molecular C-H?O contacts. The butyl group is disordered over two positions, with site-occupancy factors, from refinement, of 0.720?(8) and 0.280?(8).

2009-01-01 | S-EPMC2968244 | BioStudies

2-(5-Bromo-3-methyl-sulfinyl-1-benzofuran-2-yl)acetic acid.

Project description:In the title compound, C(11)H(9)BrO(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The crystal structure is stabilized by inter-molecular O-H?O and C-H?O inter-actions. In addition, the crystal structure exhibits a Br?? inter-action of 3.551?(3)?Å between the Br atom and the centroid of the benzene ring of an adjacent mol-ecule.

2009-01-01 | S-EPMC2968847 | BioStudies

Propyl 2-(5-bromo-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:In the title compound, C(14)H(15)BrO(4)S, the S atom has a distorted trigonal-pyramidal coordination. The O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The mol-ecules form slightly slipped ?-stacked inversion-symmetric dimers by inter-molecular aromatic ?-? inter-actions, with a centroid-to-centroid distance of 3.695?(4)?Å between the benzene rings of neighbouring mol-ecules. The crystal packing is further stabilized by inter-molecular C-H?? inter-actions between the methyl-ene H atoms of the propyl group towards the benzene and furan rings of neighbouring mol-ecules, respectively. Additionally, the crystal structure exhibits weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC2968554 | BioStudies

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

Project description:In the title compound, C(16)H(13)BrO(2)S, the 4-methyl-phenyl ring makes a dihedral angle of 87.83?(6)° with the mean plane [mean deviation = 0.007?(1)?Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds and Br?O contacts [3.099?(2)?Å]. The crystal structure also exhibits ?-? inter-actions between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.637?(2)?Å, inter-planar distance = 3.317?(2)?Å and slippage = 1.492?(2)?Å].

2012-01-01 | S-EPMC3344444 | BioStudies

5-Bromo-2,7-dimethyl-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(11)H(11)BrO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent are located on opposite sides of the plane of the benzofuran fragment. The crystal structure is stabilized by non-classical inter-molecular C-H?O hydrogen bonding, and by inter-molecular C-Br?? inter-actions, with C-Br?Cg = 3.629?Å (Cg is the centroid of the benzene ring). In addition, the crystal structure exhibits aromatic ?-? interactions between the furan rings of neighbouring molecules [centroid-centroid distance = 4.206?(6)?Å].

| S-EPMC2970146 | BioStudies

2-(4-Bromo-phen-yl)-5,6-methyl-enedi-oxy-3-phenyl-sulfinyl-1-benzofuran benzene solvate.

Project description:In the title compound, C(21)H(13)BrO(4)S·C(6)H(6), the O atom and the phenyl group of the phenyl-sulfinyl substituent are located on opposite sides of the mean plane of the 5,6-methyl-enedioxy-benzofuran fragment; the phenyl ring is almost perpendicular to this plane [83.66?(6)°]. The 4-bromo-phenyl ring is rotated slightly out of the 5,6-methyl-enedioxy-benzo-furan plane, making a dihedral angle of 2.9?(1)°. The crystal structure is stabilized by inter-molecular C-H?O hydrogen bonds and inter-molecular C-H?? inter-actions. The crystal structure also exhibits ?-? inter-actions between the benzene ring and the 4-bromo-phenyl ring of an adjacent mol-ecule [centroid-centroid distance = 3.586?(3)?Å].

| S-EPMC2970418 | BioStudies

3-(4-Bromo-phenyl-sulfin-yl)-2,5-dimethyl-1-benzofuran.

Project description:In the title compound, C(16)H(13)BrO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 87.87?(6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by a weak ?-? inter-action between the 4-bromo-phenyl rings [centroid-to-centroid distance = 3.907?(3)?Å, inter-planar distance = 3.528?(3)?Å and slippage = 1.679?(3)?Å].

2012-01-01 | S-EPMC3297310 | BioStudies

Methyl 2-(5-bromo-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:The title compound, C(12)H(11)BrO(4)S, was synthesized by the oxidation of methyl 2-(5-bromo-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate with 3-chloro-peroxy-benzoic acid. The O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran ring system. The crystal structure is stabilized by C-H?? inter-actions, involving a methyl H atom and the benzene ring of a neighbouring mol-ecule, and by weak inter-molecular C-H?O hydrogen bonds.

2008-01-01 | S-EPMC2959898 | BioStudies

5-(4-Bromo-phen-yl)-2-methyl-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(16)H(13)BrO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. The 4-bromo-phenyl ring is rotated out of the benzofuran plane, making a dihedral angle of 39.23 (8)°. The crystal structure exhibits weak non-classical inter-molecular C-H⋯O hydrogen bonds and two inter-molecular C-H⋯π inter-actions.

| S-EPMC2969963 | BioStudies

3-(4-Fluoro-phenyl-sulfin-yl)-5-iodo-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)FIO(2)S, the O atom and the 4-fluoro-phenyl group of the 4-fluoro-phenyl-sulfinyl substituent are located on opposite sides of the plane through the benzofuran fragment; the 4-fluoro-phenyl ring is nearly perpendicular to this plane, making a dihedral angle of 83.37 (7)°. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds and an I⋯O inter-action [I⋯O = 3.255 (2) Å]. The crystal structure also exhibits inter-molecular C-F⋯π inter-actions [3.068 (2) Å], and aromatic π-π inter-actions between the furan and benzene rings of neighbouring benzofuran fragments [centroid-centroid distance = 3.636 (2) Å].

| S-EPMC3006988 | BioStudies

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