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5-Fluoro-2-methyl-3-phenyl-sulfonyl-1-benzofuran.

ABSTRACT: There are two symmetry-independent mol-ecules, A and B, in the asymmetric unit of the title compound, C(15)H(11)FO(3)S. The crystal studied was an inversion twin with a 0.21 (12):0.79 (12) domain ratio. In the crystal structure, the two independent mol-ecules are related by a pseudo-inversion center. The dihedral angles formed by the phenyl ring and the plane of the benzofuran fragment are 80.2 (1)° in mol-ecule A and 80.7 (1)° in mol-ecule B. In the crystal structure, the A and B mol-ecules are linked by aromatic π-π inter-actions between the furan and benzene rings of neighbouring benzofuran systems; the centroid-centroid distances are 3.671 (7) and 3.715 (7) Å. In addition, the crystal structure also exhibits two weak non-classical inter-molecular C-H⋯O hydrogen bonds.

SUBMITTER: Choi HD

PROVIDER: S-EPMC2979977 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2-Methyl-3-phenyl-sulfonyl-5-propyl-1-benzofuran.

Project description:The title compound, C(18)H(18)O(3)S, was prepared by the oxidation of 2-methyl-3-phenyl-sulfanyl-5-propyl-1-benzofuran with 3-chloro-peroxy-benzoic acid. The phenyl ring makes a dihedral angle of 81.74 (6)° with the plane of the benzofuran fragment. The crystal structure is stabilized by C-H⋯π inter-actions between a methyl H atom and the phenyl ring of the phenyl-sulfonyl substituent from a neighbouring mol-ecule, and by inter-molecular C-H⋯O inter-actions.

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5-Bromo-2-methyl-3-phenyl-sulfonyl-1-benzofuran.

Project description:The title compound, C(15)H(11)BrO(3)S, was prepared by the oxidation of 5-bromo-2-methyl-3-phenyl-sulfanyl-1-benzofuran with 3-chloro-peroxy-benzoic acid. The phenyl ring makes a dihedral angle of 78.99 (8)° with the plane of the benzofuran fragment. The crystal structure is stabilized by C-H⋯π inter-actions between a benzene H atom of the benzofuran unit and the phenyl ring of the phenyl-sulfonyl substituent from a neighbouring mol-ecule. In addition, the crystal structure exhibits intra- and inter-molecular C-H⋯O inter-actions.

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5-Ethyl-2-methyl-3-phenyl-sulfonyl-1-benzofuran.

Project description:The title compound, C(17)H(16)O(3)S, was prepared by the oxidation of 5-ethyl-2-methyl-3-phenyl-sulfanyl-1-benzofuran with 3-chloro-peroxy-benzoic acid. The phenyl ring makes a dihedral angle of 75.94 (8)° with the plane of the benzofuran fragment. The crystal structure is stabilized by π-π inter-actions between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.620 (4) Å]. In addition, the crystal structure exhibits C-H⋯π inter-actions.

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5-Chloro-2-methyl-3-phenyl-sulfonyl-1-benzofuran.

Project description:The title compound, C(15)H(11)ClO(3)S, was prepared by the oxidation of 5-chloro-2-methyl-3-phenyl-sulfanyl-1-benzofuran with 3-chloro-peroxy-benzoic acid. There are two symmetry-independent mol-ecules in the asymmetric unit. The dihedral angles formed by the phenyl ring and the plane of the benzofuran system are 77.80 (8) and 78.34 (8)°. The crystal structure is stabilized by aromatic π-π stacking inter-actions between the furan ring and the benzene rings of neighbouring benzofuran fragments from two symmetry-independent mol-ecules; the centroid-centroid distances within the stacks are 3.689 (4), 3.702 (4), 3.825 (4) and 3.826 (4) Å. Additionally, the stacked mol-ecules exhibit inter- and intra-molecular C-H⋯O inter-actions.

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5-Isopropyl-2-methyl-3-phenyl-sulfonyl-1-benzofuran.

Project description:The title compound, C(18)H(18)O(3)S, was prepared by the oxidation of 5-isopropyl-2-methyl-3-phenyl-sulfanyl-1-benzofuran with 3-chloro-peroxy-benzoic acid. The phenyl ring makes a dihedral angle of 79.37 (6)° with the plane of the benzofuran fragment. The crystal structure is stabilized by aromatic π-π stacking inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.762 (3) Å]. In addition, the stacked mol-ecules exhibit C-H⋯π and intra-molecular C-H⋯O inter-actions.

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3-Cyclo-pentyl-sulfonyl-5-fluoro-2-methyl-1-benzofuran.

Project description:There are two independent mol-ecules, A and B, in the asymmetric unit of the title compound, C(14)H(15)FO(3)S, in each of which the cyclo-pentyl ring adopts an envelope conformation. The benzofuran units in each mol-ecule are essentially planar, with mean deviations from the least-squares plane defined by the nine constituent ring atoms of 0.009?(2)?Å for mol-ecule A and 0.013?(2)?Å for mol-ecule B. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds. In the cyclo-pentyl ring of mol-ecule B, one C atom is disordered over two positions with site-occupancy factors of 0.60?(2) and 0.40?(2).

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3-Cyclo-hexyl-sulfonyl-5-fluoro-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(17)FO(3)S, the cyclo-hexyl ring adopts a classic chair conformation and the aryl-sulfonyl unit is positioned equatorial relative to the cyclo-hexyl group. In the crystal, mol-ecules are linked through weak inter-molecular C-H⋯O hydrogen bonds.

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2-Methyl-5,6-methyl-enedi-oxy-3-phenyl-sulfonyl-1-benzofuran.

Project description:The title compound, C(16)H(12)O(5)S, was prepared by oxidation of 2-methyl-5,6-methyl-ene-di-oxy-3-phenyl-sulfanyl-1-benzo-furan with 3-chloro-peroxy-benzoic acid. The phenyl ring makes a dihedral angle of 83.64 (4)° with the mean plane of the 5,6-(methyl-ene-di-oxy)-benzo-furan fragment. The crystal structure is stabilized by C-H⋯π inter-actions between a benzene H atom of the 5,6-(methyl-ene-di-oxy)-benzo-furan unit and the phenyl ring of the phenyl-sulfonyl substituent. Additionally, the crystal structure exhibits inter- and intra-molecular C-H⋯O inter-actions.

| S-EPMC2961259 | biostudies-literature

5-Cyclo-hexyl-2-methyl-3-phenyl-sulfonyl-1-benzofuran.

Project description:In the title compound, C(21)H(22)O(3)S, the cyclo-hexyl ring adopts a chair conformation. The phenyl ring makes a dihedral angle of 78.07?(5)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions.

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5-Cyclo-pentyl-2-methyl-3-phenyl-sulfonyl-1-benzofuran.

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