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

ABSTRACT: 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.

SUBMITTER: Choi HD

PROVIDER: S-EPMC4571393 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature

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

Choi Hong Dae HD Lee Uk U

Acta crystallographica. Section E, Crystallographic communications 20150708 Pt 8

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. ...[more]

PMID: 26396793

Similar Datasets

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

Project description:In the title compound, C17H16O3S, the dihedral angle between the plane of the benzo-furan ring system [r.m.s. deviation = 0.010 (1) Å] and that of the 3-methyl-phenyl ring is 79.09 (5)°. Intra-molecular C-H⋯O hydrogen bonds are observed. In the crystal, mol-ecules are connected into a chain along the c-axis direction by two different pairs of inversion-generated inter-actions: C-H⋯π hydrogen bonds between the methyl groups and the benzene rings of the 3-methyl-phenyl fragments and π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.673 (2) Å].

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2,5-Dimethyl-3-(4-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C17H16O3S, the dihedral angle between the 4-methyl-phenyl ring and the mean plane [r.m.s. deviation = 0.011?(1)?Å] of the benzo-furan ring system is 71.47?(5)°. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, and by slipped ?-? inter-actions between the benzo-furan ring systems of neighbouring mol-ecules [centroid-centroid distances = 3.638?(2) and 3.766?(2)?Å, inter-planar distances = 3.564?(2) and 3.454?(2)?Å, and slippages = 0.730?(2) and 1.501?(2)?Å], forming a three-dimensional network.

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

Project description:The title compound, C17H16O3S, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The dihedral angle between the benzo-furan ring system [r.m.s. deviation of 0.013?(1) for A and 0.009?(1)?Å for B] and the 2-methyl-phenyl ring is 83.88?(5) for A and 86.94?(5)° for B. In the crystal, the B mol-ecules are linked into a chain along the b-axis direction by C-H?O hydrogen bonds. The A mol-ecules are connected on either side of this chain by further C-H?O hydrogen bonds. These chains are linked via C-H?? inter-actions, forming sheets parallel to (100). There are also very weak ?-? inter-actions present [centroid-centroid distance = 3.925?(11)?Å] involvingthe 2-methyl-phenyl rings of neighbouring A and B mol-ecules.

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

Project description: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).

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

Project description:In the title compound, C(17)H(16)O(2)S, the 4-methyl-phenyl ring makes a dihedral angle of 88.28 (5)° with the mean plane [mean deviation = 0.009 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯π inter-actions.

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Project description:In the title compound, C17H15ClO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.008 Å] and the 4-methyl-phenyl ring is 77.29 (4)°. In the crystal, mol-ecules are linked by π-π inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.847 (2) Å] and between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.743 (2) Å]. The mol-ecules are stacked along the a-axis direction. In addition, pairs of C-H⋯O hydrogen bonds are observed between inversion-related dimers: these generate R 2 (2)(12) loops.

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5-Bromo-2-methyl-3-(3-methyl-phenyl-sulfin-yl)-1-benzo-furan.

Project description:In the title compound, C16H13BrO2S, the dihedral angle between the mean plane [r.m.s. deviation = 0.012 (1) Å] of the benzo-furan ring system and the 3-methyl-phenyl ring is 84.83 (4)°. In the crystal, mol-ecules are linked via pairs of Br⋯O [3.240 (1) Å] contacts, forming inversion dimers. These dimers are linked by C-H⋯π 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.

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