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

ABSTRACT: In the title compound, C(14)H(15)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 C-H⋯π inter-actions between a methyl H atom and the benzene ring of a neighbouring mol-ecule, and by weak inter-molecular C-H⋯O hydrogen bonds.

SUBMITTER: Choi HD

PROVIDER: S-EPMC2959940 | biostudies-literature |

REPOSITORIES: biostudies-literature

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

Project description:The title compound, C(15)H(18)O(4)S, was prepared by the oxidation of isopropyl 2-(5-methyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate with 3-chloro-peroxy-benzoic acid. The crystal structure is stabilized by inter-molecular π-π inter-actions between the benzene rings; the centroid-centroid distance between the adjacent benzene rings (symmetry code: ) is 3.713 (2) Å. In addition, C-H⋯π and weak inter-molecular C-H⋯O inter-actions are present in the structure.

| S-EPMC2959682 | biostudies-literature

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⋯π 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.

| S-EPMC2959898 | biostudies-literature

Isopropyl 2-(5-fluoro-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:In the title compound, C(14)H(15)FO(4)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 which is essentially planar with a mean deviation of 0.008?(1)?Å from its least-squares plane. The crystal structure stabilized by three different inter-molecular non-classical C-H?O hydrogen bonds. The crystal structure also exhibits aromatic ?-? inter-actions between the benzene rings of adjacent benzofuran ring systems [centroid-centroid distance = 3.688?(2)?Å].

| S-EPMC2970216 | biostudies-literature

Isopropyl 2-(5-iodo-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:In the title compound, C(14)H(15)IO(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 C-H⋯π inter-actions between a methyl H atom and the benzene ring of an adjacent mol-ecule, and by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2960084 | biostudies-literature

Isopropyl 2-(4,6-dimethyl-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:Mol-ecules of title compound, C(16)H(20)O(4)S, which was synthesized by the oxidation of isopropyl 2-(4,6-dimethyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate, inter-act through C-H⋯π inter-actions between a methyl-ene H atom and the aromatic carbon ring of the benzofuran ring system, and by C-H⋯O hydrogen bonds. Adjacent stacked mol-ecules exhibit a carbon-yl-carbonyl inter-action [3.295 (2) Å]. The O atom of the methyl-sulfinyl group is disordered over two positions with site-occupancy factors of 0.9 and 0.1.

| S-EPMC2959738 | biostudies-literature

Isopropyl 2-(5-iodo-7-methyl-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:In the title mol-ecule, C(15)H(17)IO(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. In the crystal structure, inter-molecular I⋯O [2.994 (3) Å] halogen bonding links the mol-ecules into centrosymmetric dimers, which are further packed into ribbons along the c axis by inter-molecular sulfin-yl-sulfinyl inter-actions [S⋯O 3.128 (3) Å].

| S-EPMC2960088 | biostudies-literature

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-literature

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

Project description:In the title compound, C(13)H(12)BrClO(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. There is a mean deviation of 0.016 (4) Å from the least-squares plane defined by the nine constituent benzofuran atoms. The crystal structure is stabilized by aromatic π-π inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.689 (7) Å]and by a weak C-H⋯π interaction between an H atom of the methylene group bonded to the carboxylate O atom and the benzene ring of an adjacent molecule. In addition, the crystal structure exhibits weak non-classical inter-molecular C-H⋯O hydrogen bonds. The chloro-ethyl group is disordered over two positions, with refined site-occupancy factors of 0.767 (6) and 0.233 (6).

| S-EPMC2977709 | biostudies-literature

Isopropyl 2-(5-chloro-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

Project description:In the title compound, C(14)H(15)ClO(4)S, the S atom has a distorted trigonal-pyramidal coordination. The O atom and the methyl group of the methylsulfinyl substituent lie on opposite sides of the benzofuran ring system. The crystal structure is stabilized by intermolecular aromatic ?-? interactions between the benzene rings of neighbouring molecules [centroid-centroid distance = 4.057?(3)?Å], and by C-H?? interactions between a methyl H atom and the benzene ring of an adjacent molecule.

| S-EPMC2967855 | biostudies-other

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

Project description:The title compound, C(13)H(14)O(4)S, was prepared by oxidation of methyl 2-(5-methyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetate with 3-chloro-peroxy-benzoic acid. The O atom and methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran system. The crystal structure is stabilized by inter-molecular aromatic ?-? inter-actions between the benzene rings of neighbouring mol-ecules, with a centroid-centroid separation of 3.841?(3)?Å.

| S-EPMC2960547 | biostudies-literature

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