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Isopropyl 2-[5-(4-hydroxy-phen-yl)-3-methyl-sulfanyl-1-benzofuran-2-yl]acetate.

ABSTRACT: In the title compound, C(20)H(20)O(4)S, the 4-hydroxy-phenyl ring is rotated out of the plane of the benzofuran unit by 32.87?(8)°. The S-C(meth-yl) bond is almost perpendicular to the plane of the benzofuran fragment [77.8?(1)°] and is slightly tilted towards it. The crystal structure is stabilized by inter-molecular O-H?O and C-H?O hydrogen bonds.

SUBMITTER: Choi HD

PROVIDER: S-EPMC2970158 | biostudies-literature | 2009 Aug

REPOSITORIES: biostudies-literature

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Isopropyl 2-[5-(4-hydroxy-phen-yl)-3-methyl-sulfanyl-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 20090829 Pt 9

In the title compound, C(20)H(20)O(4)S, the 4-hydroxy-phenyl ring is rotated out of the plane of the benzofuran unit by 32.87 (8)°. The S-C(meth-yl) bond is almost perpendicular to the plane of the benzofuran fragment [77.8 (1)°] and is slightly tilted towards it. The crystal structure is stabilized by inter-molecular O-H⋯O and C-H⋯O hydrogen bonds. ...[more]

PMID: 21577662

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Methyl 2-[5-(4-hydroxy-phen-yl)-3-methyl-sulfanyl-1-benzofuran-2-yl]acetate.

Project description:In the title compound, C(18)H(16)O(4)S, the 4-hydroxy-phenyl ring is rotated out of the benzofuran plane, making a dihedral angle of 34.52?(6)°. The methyl group of the methyl-sulfanyl substituent is almost perpendicular to the plane of the benzofuran fragment [100.90?(8)°] and is slightly tilted towards it. The crystal structure is stabilized by inter-molecular O-H?O hydrogen bonds, and by inter-molecular C-H?? inter-actions between a methyl H atom of the methyl-sulfanyl substituent and the 4-hydroxy-phenyl ring.

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

Project description: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.

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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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2-(5-Fluoro-3-isopropyl-sulfanyl-7-methyl-1-benzofuran-2-yl)acetic acid.

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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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].

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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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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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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.

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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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2-(4-Fluoro-phen-yl)-3-methyl-sulfanyl-5-phenyl-1-benzofuran.

Project description:In the title compound, C(21)H(15)FOS, the 4-fluoro-phenyl ring is rotated out of the benzofuran plane, making a dihedral angle of 24.3?(1)°. The dihedral angle between the phenyl ring and the benzofuran plane is 28.3?(1)°. The crystal structure may be stabilized by two very weak aromatic ?-? inter-actions between the furan and the benzene rings of neighbouring benzofuran systems; the centroid-centroid distances are 3.909?(4) and 4.028?(4)?Å.

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