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5-Iodo-2-methyl-3-(4-methyl-phenyl-sulfin-yl)-1-benzofuran.

ABSTRACT: In the title compound, C(16)H(13)IO(2)S, the 4-methyl-phenyl ring makes a dihedral angle of 88.36?(7)° with the mean plane [r.m.s. deviation = 0.006?(2)?Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds and an I?O contact [3.103?(2)?Å]. The crystal structure also exhibits slipped ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.659?(2)?Å].

SUBMITTER: Choi HD

PROVIDER: S-EPMC3414315 | biostudies-other | 2012 Aug

REPOSITORIES: biostudies-other

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5-Iodo-2-methyl-3-(4-methyl-phenyl-sulfin-yl)-1-benzofuran.

Choi Hong Dae HD Seo Pil Ja PJ Lee Uk U

Acta crystallographica. Section E, Structure reports online 20120707 Pt 8

In the title compound, C(16)H(13)IO(2)S, the 4-methyl-phenyl ring makes a dihedral angle of 88.36 (7)° with the mean plane [r.m.s. deviation = 0.006 (2) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds and an I⋯O contact [3.103 (2) Å]. The crystal structure also exhibits slipped π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.659 (2) Å]. ...[more]

PMID: 22904848

Similar Datasets

3-(4-Fluoro-phenyl-sulfin-yl)-5-iodo-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)FIO(2)S, the O atom and the 4-fluoro-phenyl group of the 4-fluoro-phenyl-sulfinyl substituent are located on opposite sides of the plane through the benzofuran fragment; the 4-fluoro-phenyl ring is nearly perpendicular to this plane, making a dihedral angle of 83.37 (7)°. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds and an I⋯O inter-action [I⋯O = 3.255 (2) Å]. The crystal structure also exhibits inter-molecular C-F⋯π inter-actions [3.068 (2) Å], and aromatic π-π inter-actions between the furan and benzene rings of neighbouring benzofuran fragments [centroid-centroid distance = 3.636 (2) Å].

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3-(3-Fluoro-phenyl-sulfin-yl)-5-iodo-2,7-dimethyl-1-benzofuran.

Project description:In the title compound, C(16)H(12)FIO(2)S, the 3-fluoro-phenyl ring makes a dihedral angle of 76.47?(6)° with the mean plane [r.m.s. deviation = 0.013?(2)?Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds,forming chains along the b-axis direction, and an I?O contact [3.204?(2)?Å]. The crystal structure also exhibits slipped ?-? inter-actions between the 3-fluoro-phenyl rings of neighbouring mol-ecules [centroid-centroid distance = 3.683?(3)?Å and slippage = 1.708?(3)?Å].

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3-(4-Fluoro-phenyl-sulfin-yl)-5-iodo-2,7-dimethyl-1-benzofuran.

Project description:In the title compound, C(16)H(12)FlO(2)S, the 4-fluoro-phenyl ring makes a dihedral angle of 80.21?(6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O hydrogen bonds. The crystal structure also exhibits an inter-molecular I?F contact [3.423?(2)?Å].

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3-(3-Chloro-phenyl-sulfin-yl)-2,4,6,7-tetra-methyl-1-benzofuran.

Project description:In the title compound, C(18)H(17)ClO(2)S, the 3-chloro-phenyl ring makes a dihedral angle of 72.62?(4)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O and C-H?? inter-actions. The crystal structure also exhibits a slipped ?-? inter-action between the 3-chloro-phenyl rings of adjacent mol-ecules [centroid-centroid distance = 3.751?(2)?Å, inter-planar distance = 3.450?(2)?Å and slippage = 1.472?(2)?Å].

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3-(4-Fluoro-phenyl-sulfin-yl)-2,4,6,7-tetra-methyl-1-benzofuran.

Project description:In the title compound, C(18)H(17)FO(2)S, the 4-fluoro-phenyl ring is almost perpendicular to the benzofuran fragment [88.07?(5)°]. The crystal structure exhibits weak inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions. The mol-ecules form pseudo-helices along the a axis.

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3-(2-Fluoro-phenyl-sulfin-yl)-2,4,5,6-tetra-methyl-1-benzofuran.

Project description:In the title compound, C(18)H(17)FO(2)S, the 2-fluoro-phenyl ring makes a dihedral angle of 85.45?(4)° with the mean plane [r.m.s. deviation = 0.017?(1)?Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions.

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5-Cyclo-hexyl-2-methyl-3-(4-methyl-phenyl-sulfin-yl)-1-benzofuran.

Project description:In the title compound, C(22)H(24)O(2)S, the cyclo-hexyl ring adopts a chair conformation. The 4-methyl-phenyl ring makes a dihedral angle of 81.60 (5)° with the mean plane [r.m.s. deviation = 0.004 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds and weak π-π inter-actions between the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.545 (2) Å, inter-planar distance = 3.489 (2) Å and slippage = 0.628 (2) Å.

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5-Bromo-3-(4-fluoro-phenyl-sulfin-yl)-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)BrFO(2)S, the O atom and the 4-fluoro-phenyl group of the 4-fluoro-phenyl-sulfinyl substituent are located on opposite sides of the plane through the benzofuran fragment; the 4-fluoro-phenyl ring is approximately perpendicular to this plane [dihedral angle = 89.38?(6)°]. In the crystal, mol-ecules are linked by a Br?Br contact [3.4816?(5)?Å], and weak inter-molecular C-S?? [3.499?(2)?Å] and C-F?? [3.535?(2)?Å] inter-actions.

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5-Bromo-3-(4-chloro-phenyl-sulfin-yl)-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)BrClO(2)S, the 4-chloro-phenyl ring is oriented approximately perpendicular to the mean plane of the benzofuran ring [dihedral angle = 89.55?(9)°]. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O hydrogen bonds and and a Br?Br contact [3.783?(3)?Å].

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3-(4-Bromo-phenyl-sulfin-yl)-5-fluoro-2-methyl-1-benzofuran.

Project description:There are two symmetry-independent mol-ecules, A and B, in the asymmetric unit of the title compound, C(15)H(10)BrFO(2)S. The dihedral angle formed by the 4-bromo-phenyl ring and the mean plane of the benzofuran fragment is 88.26?(6)° in mol-ecule A and 88.25?(6)° in mol-ecule B. In the crystal, mol-ecules are linked by weak inter-molecular C-H?F, C-H?O and C-H?? inter-actions. The crystal structure also exhibits inter-molecular C-Br?? [3.737?(3)?Å] inter-actions, and weak ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.557?(3)?Å, inter-planar distance = 3.421?(3)?Å and slippage = 0.974?(3)?Å].

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