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2-(5-Isopropyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

ABSTRACT: There are two mol-ecules in the asymmetric unit of the title compound, C(14)H(16)O(3)S. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by aromatic ?-? inter-actions between the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.430?(4)?Å] and by additional C-H?? and C-H?O inter-actions.

SUBMITTER: Choi HD

PROVIDER: S-EPMC2969340 | biostudies-literature | 2009

REPOSITORIES: biostudies-literature

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2-(5-Isopropyl-3-methyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

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

Acta crystallographica. Section E, Structure reports online 20090610 Pt 7

There are two mol-ecules in the asymmetric unit of the title compound, C(14)H(16)O(3)S. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H⋯O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by aromatic π-π inter-actions between the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.430 (4) Å] and by additional C-H⋯π and C-H⋯O inter-actions. ...[more]

PMID: 21582817

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Project description:The title compound, C(14)H(15)FO(3)S, was prepared by alkaline hydrolysis of ethyl 2-(5-fluoro-3-isopropyl-sulfanyl-7-methyl-1-benzofuran-2-yl)acetate. In the crystal, mol-ecules are linked via pairs of O-H⋯O hydrogen bonds, forming inversion dimers. These dimers are connected by weak C-H⋯O hydrogen bonds.

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2-(5-Fluoro-3-isopropyl-sulfanyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(13)H(13)FO(3)S, was prepared by alkaline hydrolysis of ethyl 2-(5-fluoro-3-isopropyl-sulfanyl-1-benzofuran-2-yl)acetate. In the crystal, the carb-oxy groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the b axis by a slipped ?-? inter-action between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.727?(2)?Å, inter-planar distance = 3.465?(2)?Å and slippage = 1.373?(2)?Å]. The crystal structure also exhibits a short S?O contact [S?O = 3.219?(2)?Å].

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2-(3-Methyl-sulfanyl-5-propyl-1-benzofuran-2-yl)acetic acid.

Project description:The title compound, C(14)H(16)O(3)S, was prepared by alkaline hydrolysis of ethyl 2-(3-methyl-sulfanyl-5-propyl-1-benzofuran-2-yl)acetate. In the crystal structure, the carboxyl groups are involved in inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into centrosymmetric dimers. These dimers are further packed into stacks along the a axis by weak C-H?? inter-actions.

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