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

ABSTRACT: 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 ring system. The crystal structure is stabilized by inter-molecular C-H?? inter-actions between an H atom of the propyl methyl-ene group closest to the carboxyl-ate O atom and the benzene ring of a neighbouring mol-ecule, and between an H atom of the outer propyl methyl-ene group and the furan ring of a neighbouring mol-ecule, respectively. Additionally, the crystal structure exhibits inter-molecular C-H?O hydrogen bonds.

SUBMITTER: Choi HD

PROVIDER: S-EPMC2968065 | biostudies-literature | 2008 Dec

REPOSITORIES: biostudies-literature

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

Choi Hong Dae HD Seo Pil Ja PJ Son Byeng Wha BW Lee Uk U

Acta crystallographica. Section E, Structure reports online 20081217 Pt 1

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 ring system. The crystal structure is stabilized by inter-molecular C-H⋯π inter-actions between an H atom of the propyl methyl-ene group closest to the carboxyl-ate O atom and the benzene ring of a neighbouring mol-ecule, and between an H atom of the outer propyl methyl-ene group and the furan ring of a neighbouring mol-ecule, respective ...[more]

PMID: 21581609

Similar Datasets

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

Project description:In the title compound, 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. The crystal structure is stabilized by weak inter-molecular C-H?? inter-actions between a methyl H atom of the methyl-sulfinyl group and the benzene ring of the benzofuran system, and by an I?O halogen bond of 3.173?(3)?Å and a nearly linear C-I?O angle of 171.7?(1)°. In addition, the crystal structure exhibits weak inter-molecular C-H?O hydrogen bonds. The O atom of the carbonyl group and the butyl chain are both disordered over two positions with site-occupancy factors from refinement of 0.55?(4) and 0.45?(4) (for the O atom), and 0.76?(2) and 0.24?(2) (for the butyl group).

| S-EPMC2968330 | 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.

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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.

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Propyl 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 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 aromatic ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-to-centroid distance = 3.635?(3)?Å], and by C-H?? inter-actions between a propyl methyl-ene H atom and the furan ring of an adjacent mol-ecule. In addition, the crystal structure exhibits weak inter-molecular C-H?O hydrogen bonds.

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

Project description:In the title mol-ecule, C(16)H(19)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, pairs of mol-ecules are linked by I⋯O [3.114 (3) Å] halogen bonding into centrosymmetric dimers. The crystal structure is further stabilized by weak inter-molecular C-H⋯O nonclassical hydrogen bonds.

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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

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

Project description:The title compound, C(16)H(13)IO(2)S, was prepared by the oxidation of 2-(4-iodo-phen-yl)-5-methyl-3-methyl-sulfanyl-1-benzofuran with 3-chloro-peroxy-benzoic acid. The 4-iodo-phenyl ring makes a dihedral angle of 37.97?(9)° with the plane of the benzofuran fragment, and the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of this plane. The mol-ecular packing is stabilized by C-H?? inter-actions between H atoms on the 4-iodo-phenyl ring and the benzofuran rings, and by an I?O halogen bond of 3.252?(2)?Å with a nearly linear C-I?O angle of 163.06?(8)°. In addition, the stacked mol-ecules exhibit inversion-related S?O contacts [3.209?(2)?Å] involving the sulfinyl groups.

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

Project description:There are two symmetry-independent mol-ecules in the asymmetric unit of the title compound, C(13)H(13)IO(4)S. In each mol-ecule, 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 aromatic ?-? inter-actions between the benzene and furan ring [centroid-centroid distance = 3.866?(7)?Å], and by inter-molecular C-H?? inter-actions and a sulfin-yl-sulfinyl inter-action [S?O = 3.025?(4)?Å]. The crystal structure also exhibits weak inter-molecular C-H?O hydrogen bonds and two different I?O halogen bonds.

| S-EPMC2969819 | 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

2-(4-Iodo-phen-yl)-5,7-dimethyl-3-methyl-sulfinyl-1-benzofuran.

Project description:The title compound, C(17)H(15)IO(2)S, was prepared by the oxidation of 2-(4-iodo-phen-yl)-5,7-dimethyl-3-methyl-sulfanyl-1-benzofuran using 3-chloro-peroxy-benzoic acid. The 4-iodo-phenyl ring makes a dihedral angle of 26.0?(1)° with the plane of the benzofuran fragment, and the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of this plane. The crystal structure is stabilized by inter- and intra-molecular C-H?O hydrogen bonds, and by an I?O halogen bond with an I?O distance of 3.145?(2)?Å and a nearly linear C-I?O angle of 164.01?(9)°.

| S-EPMC2961519 | biostudies-literature

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