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Crystal structure of 2-ethyl-3-(4-fluoro-phenyl-sulfin-yl)-5,7-dimethyl-1-benzo-furan.

ABSTRACT: In the title compound, C18H17FO2S, the dihedral angle between the planes of the benzo-furan ring system (r.m.s. deviation = 0.004 Å) and the 4-fluoro-phenyl ring is 86.38 (6)°. The terminal C atom of the ethyl substituent is displaced by 1.444 (3) Å from the benzo-furan ring system to the same side of the mol-ecule as the 4-fluoro-phenyl ring. In the crystal, mol-ecules are linked via pairs of C-H⋯π inter-actions into inversion-related dimers. These dimers are further linked by π-π inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.715 (3) Å] and between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.598 (3) Å]. The mol-ecules are stacked along the a-axis direction. In the sulfinyl group, the S and O atoms are disordered over two sets of sites, with site-occupancy factors of 0.797 (3) and 0.213 (3).

SUBMITTER: Choi HD

PROVIDER: S-EPMC4186098 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 2-ethyl-3-(4-fluoro-phenyl-sulfon-yl)-5,7-dimethyl-1-benzo-furan.

Project description:In the title compound, C18H17FO3S, the dihedral angle between the plane of the benzo-furan ring [r.m.s. deviation = 0.006 (1) Å] and that of the 4-fluoro-phenyl ring [r.m.s. deviation = 0.004 (1) Å] is 82.45 (4)°. In the crystal, mol-ecules are linked via three different pairs of C-H⋯O hydrogen bonds, forming chains along [001] and enclosing two R (2) 2(10) and one R (2) 2(12) ring motifs. The chains are further linked by π-π inter-actions [inter-centroid distance = 3.566 (1) Å] between the furan rings of inversion-related mol-ecules, forming a two-dimensional network lying parallel to (100).

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Crystal structure of 2,5-dimethyl-3-(2-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C17H16O2S, the dihedral angle between the benzo-furan ring system [r.m.s. deviation = 0.009?(1)?Å] and the 2-methyl-phenyl ring is 86.72?(4)°. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules into columns along the b-axis direction.

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Crystal structure of 5-chloro-3-(4-fluoro-phenyl-sulfin-yl)-2,4,6-trimethyl-1-benzo-furan.

Project description:In the title compound, C17H14ClFO2S, the dihedral angle between the mean planes of the benzo-furan ring system [maximum deviation = 0.037?(2)?Å] and the 4-fluoro-benzene ring is 71.92?(5)°. An intra-molecular C-H?O hydrogen bond occurs. In the crystal, mol-ecules are linked by ?-? stacking between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.7103?(10)?Å]. These mol-ecules are further linked by C-S?? [S?centroid = 3.570?(1)?Å] and C-H?O inter-actions, resulting in a three-dimensional supra-molecular network.

| S-EPMC4257165 | biostudies-literature

3-(2-Fluoro-phenyl-sulfin-yl)-2,4,6-tri-methyl-1-benzo-furan.

Project description:In the title compound, C17H15FO2S, the 2-fluoro-phenyl ring makes a dihedral angle of 87.53?(5)° with the mean plane [r.m.s. deviation = 0.013?(1)?Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by weak C-H?F, C-H?O and C-H?? inter-actions, forming a three-dimensional network.

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

Project description:In the title compound, C18H17FO2S, the dihedral angle between the plane of the benzo-furan ring system (r.m.s. deviation = 0.013?Å) and that of the 4-fluoro-phenyl ring is 74.30?(5)°. In the crystal, weak C-H?O and C-H?F hydrogen bonds link the mol-ecules into columns extending in direction [100].

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3-(2-Fluoro-phenyl-sulfin-yl)-2,5,7-tri-methyl-1-benzo-furan.

Project description:In the title compound, C17H15FO2S, the benzo-furan ring system, being essentially planar, with an r.m.s. deviation from the least-squares plane of 0.009 (2) Å, makes a dihedral angle of 79.02 (5)° with the plane of the 2-fluoro-phenyl group. In the crystal, mol-ecules are linked by pairs of weak C-H⋯O hydrogen bonds into centrosymmetric dimers.

| S-EPMC3684911 | biostudies-literature

5-Bromo-2,7-dimethyl-3-(4-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C17H15BrO2S, the 4-methyl-benzene ring makes a dihedral angle of 89.01?(7)° with the mean plane [r.m.s. deviation = 0.013?(2)?Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked into supra-molecular layers that stack along [001] by weak C-H?O, C-H?? and C-S?? [3.364?(2)?Å] inter-actions.

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3-(4-Bromo-phenyl-sulfin-yl)-5-chloro-2,7-dimethyl-1-benzo-furan.

Project description:In the title compound, C16H12BrClO2S, the 4-bromo-phenyl ring makes a dihedral angle of 88.84?(5)° with the mean plane [r.m.s. deviation = 0.009?(1)?Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by weak C-H?O and C-S?? [3.386?(2)?Å] inter-actions, forming a chain perpendicular to the bc plane.

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5-Cyclo-hexyl-3-(2-fluoro-phenyl-sulfin-yl)-2-methyl-1-benzo-furan.

Project description:In the title compound, C21H21FO2S, the cyclo-hexyl ring adopts a chair conformation. The 2-fluoro-phenyl ring makes a dihedral angle of 88.47?(4)° with the mean plane [r.m.s. deviation = 0.013?(1)?Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions, forming chains propagating along [100]. The crystal structure also exhibits slipped ?-? inter-actions between the furan rings of neighboring mol-ecules [centroid-to-centroid distance = 3.397?(2)?Å, inter-planar distance = 3.346?(2)?Å and slippage = 0.586?(2)?Å].

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3-Ethyl-sulfinyl-2-(3-fluoro-phen-yl)-5-phenyl-1-benzo-furan.

Project description:In the title compound, C22H17FO2S, the dihedral angles between the mean plane [r.m.s. deviation = 0.005?(1)?Å] of the benzo-furan ring system and the pendant 3-fluoro-phenyl and phenyl rings are 23.92?(5) and 32.44?(5)°, respectively. In the crystal, mol-ecules are linked by two weak C-H?O(sulfin-yl) hydrogen bonds and a C-H?? inter-action, forming a sheet, which lies in the ab plane. A ?-? inter-action between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.976?(2)?Å] links the mol-ecules into inversion dimers and connects adjacent sheets, resulting in a three-dimensional network.

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