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2,4,6,7-Tetra-methyl-3-phenyl-sulfinyl-1-benzofuran.

ABSTRACT: In the title compound, C(18)H(18)O(2)S, the O atom and the phenyl group of the phenyl-sulfinyl substituent lie on opposite sides of the planar benzofuran fragment. The phenyl ring is nearly perpendicular to the benzofuran system [88.56?(7)°] and is tilted slightly towards it. Molecules form pseudo-helices along the a axis. The crystal structure is stabilized by a C-H?? inter-action between a methyl H atom and the phenyl ring of the phenyl-sulfinyl substituent, and by intra- and inter-molecular C-H?O inter-actions.

SUBMITTER: Choi HD

PROVIDER: S-EPMC2961357 | BioStudies | 2008-01-01

REPOSITORIES: biostudies

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Project description:In the title compound, C(20)H(13)IO(2)S, the O atom and the phenyl group of the phenyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment; the phenyl ring is almost perpendicular to this plane [83.84?(5)°]. The phenyl ring in the 2-position is rotated out of the benzofuran plane, making a dihedral angle of 40.47?(5)°. The crystal structure is stabilized by non-classical inter-molecular C-H?O inter-actions, and by an I?O halogen bond of 3.124?(1)?Å [C-I?O = 165.84?(5)°].

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2008-01-01 | S-EPMC2962028 | BioStudies

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