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

ABSTRACT: 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.

SUBMITTER: Choi HD

PROVIDER: S-EPMC2967855 | biostudies-other | 2008

REPOSITORIES: biostudies-other

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Isopropyl 2-(5-chloro-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 20081203 Pt 1

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 π-π interactions between the benzene rings of neighbouring molecules [centroid-centroid distance = 4.057 (3) Å], and by C-H⋯π interactions between a methyl H atom and the benzene ring of an adjacent molecule. ...[more]

PMID: 21581673

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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.

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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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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.

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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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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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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).

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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.

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