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Isopropyl 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 fragment. The crystal structure is stabilized by C-H?? 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.

SUBMITTER: Choi HD

PROVIDER: S-EPMC2960084 | biostudies-other | 2008

REPOSITORIES: biostudies-other

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Isopropyl 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 20081120 Pt 12

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. ...[more]

PMID: 21581355

Similar Datasets

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 ?-? 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?? and weak inter-molecular C-H?O inter-actions are present in the structure.

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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].

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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).

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Propyl 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 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.

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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].

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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?? 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.

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Isopropyl 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 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.

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2-(4-Fluoro-phen-yl)-5-iodo-3-isopropyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(17)H(14)FIO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 18.88?(9)° with the mean plane of the benzofuran ring. In the crystal, pairs of inter-molecular I?O contacts [3.153?(2)?Å] link the mol-ecules into inversion dimers.

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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

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