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2-(4-Bromo-phen-yl)-5,6-methyl-enedi-oxy-3-phenyl-sulfinyl-1-benzofuran benzene solvate.

ABSTRACT: In the title compound, C(21)H(13)BrO(4)S·C(6)H(6), the O atom and the phenyl group of the phenyl-sulfinyl substituent are located on opposite sides of the mean plane of the 5,6-methyl-enedioxy-benzofuran fragment; the phenyl ring is almost perpendicular to this plane [83.66?(6)°]. The 4-bromo-phenyl ring is rotated slightly out of the 5,6-methyl-enedioxy-benzo-furan plane, making a dihedral angle of 2.9?(1)°. The crystal structure is stabilized by inter-molecular C-H?O hydrogen bonds and inter-molecular C-H?? inter-actions. The crystal structure also exhibits ?-? inter-actions between the benzene ring and the 4-bromo-phenyl ring of an adjacent mol-ecule [centroid-centroid distance = 3.586?(3)?Å].

PROVIDER: S-EPMC2970418 | BioStudies |

REPOSITORIES: biostudies

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5-(4-Bromo-phen-yl)-2-(3,4-methyl-ene-dioxy-phen-yl)-3-methyl-sulfanyl-1-benzofuran.

Project description:The title compound, C(22)H(15)BrO(3)S, crystallizes with four mol-ecules in the asymmetric unit. The 4-bromo-phenyl rings are rotated out of the benzofuran planes, with dihedral angles for the four mol-ecules of 20.8?(2), 17.8?(2), 23.5?(4) and 23.9?(4)°. The dihedral angles between the 3,4-methyl-ene-dioxy-phenyl ring and the benzofuran plane are 13.5?(2), 7.1?(2), 18.6?(3) and 14.2?(3)° in the four mol-ecules. The crystal structure is stabilized by weak nonclassical inter-molecular C-H?O hydrogen bonds. The crystal structure also exhibits inter-molecular aromatic ?-? inter-actions between the benzene and furan rings and between the 4-bromo-phenyl and 3,4-methyl-enedioxy-phenyl rings from mol-ecules of the same type; the centroid-centroid distances are 3.92?(1) and 3.79?(1), 3.91?(1), 3.77?(1) and 3.77?(1), and 3.79?(1) and 3.75?(1)Å in the four mol-ecules.

2009-01-01 | S-EPMC2970320 | BioStudies

2-(4-Bromo-phen-yl)-5-fluoro-3-phenyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(20)H(12)BrFO(2)S, the O atom and the phenyl group of the phenyl-sulfinyl substituent lie on opposite sides of the plane through the benzofuran fragment; the phenyl ring is nearly perpendicular to this plane [dihedral angle = 86.98?(6)°]. The 4-bromo-phenyl ring is rotated slightly out of the benzofuran plane, making a dihedral angle of 1.56?(8)°. The crystal structure features aromatic ?-? inter-actions between the furan and phenyl rings of neighbouring mol-ecules [centroid-centroid distance = 3.506?(3)?Å], and an inter-molecular C-H?? inter-action. The crystal structure also exhibits a short inter-molecular S?S contact [3.2635?(8)?Å].

| S-EPMC3007207 | BioStudies

2-(4-Bromo-phen-yl)-5-fluoro-3-methyl-sulfinyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)BrFO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane through the benzofuran fragment. The 4-bromo-phenyl ring is rotated out of the benzofuran plane [dihedral angle = 38.98?(8)°], while the structure is stabilized by an inter-molecular C-H?O hydrogen bond and a Br?O halogen bond [3.036?(2)?Å] and has an inter-molecular C-H?? inter-action between the 4-bromo-phenyl H atom and the benzene ring of an adjacent benzofuran mol-ecule, as well as aromatic ?-? inter-actions between the benzene rings of the benzofuran systems [centroid-centroid distance = 3.482?(3)?Å].

| S-EPMC2970042 | BioStudies

3-(4-Bromo-phenyl-sulfin-yl)-2,5-dimethyl-1-benzofuran.

Project description:In the title compound, C(16)H(13)BrO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 87.87?(6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by a weak ?-? inter-action between the 4-bromo-phenyl rings [centroid-to-centroid distance = 3.907?(3)?Å, inter-planar distance = 3.528?(3)?Å and slippage = 1.679?(3)?Å].

2012-01-01 | S-EPMC3297310 | BioStudies

2-(4-Bromo-phen-yl)-1-(phenyl-sulfin-yl)naphtho[2,1-b]furan.

Project description:In the title compound, C(24)H(15)BrO(2)S, the sulfinyl O atom and the phenyl group of the phenyl-sulfinyl substituent lie on opposite sides of the plane through the naphthofuran fragment. The phenyl ring is nearly perpendicular to the plane of the tricyclic naphthofuran system [81.77?(6)°] and is tilted slightly towards it. The 4-bromo-phenyl ring is rotated out of the naphthofuran plane by a dihedral angle of 31.12?(4)°. In the crystal structure, non-classical inter-molecular C-H?O and C-H?Br hydrogen bonds are observed. The crystal structure also exhibits aromatic ?-? inter-actions between the furan ring and the central benzene ring of the adjacent naphthofuran system [centroid-centroid distance = 3.768?(3)?Å]. In addition, inter-molecular C-Br?? inter-actions [3.866?(2)?Å] between the Br atom and the phenyl ring of the phenyl-sulfinyl substituent are present.

| S-EPMC2977400 | BioStudies

(2E)-1-(3-Bromo-phen-yl)-3-(4,5-dimeth-oxy-2-nitro-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(17)H(14)BrNO(5), the dihedral angle between the 3-bromo-substituted benzene ring and the 4,5-dimeth-oxy-2-nitro-phenyl ring is 15.2?(1)°. The dihedral angles between the mean plane of the propenone group and the mean planes of the 3-bromo-substituted benzene and 4,5-dimeth-oxy-2-nitro-phenyl rings are 6.9?(6) and 20.5?(5)°, respectively. Weak inter-molecular C-H?O inter-actions contribute to crystal stability and ?-? inter-actions [centroid-centroid distances = 3.7072?(18) and 3.6326?(18)?Å] are also observed.

2010-01-01 | S-EPMC3009291 | BioStudies

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

Project description:In the title compound, C(15)H(10)BrClO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 86.85?(6)° with the mean plane [mean deviation = 0.009?(2)?Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by slipped ?-? inter-actions between the benzene and the furan rings of adjacent mol-ecules [centroid-centroid distance = 3.884?(2), inter-planar distance = 3.369?(2) and slippage = 1.945?(2)?Å], and between the 4-bromo-phenyl rings of adjacent mol-ecules [centroid-centroid distance = 3.882?(2), inter-planar distance = 3.552?(2) and slippage = 1.566?(2)?Å]. A Br?Br [3.6446?(4)?Å] halogen inter-action is also observed.

2012-01-01 | S-EPMC3393896 | BioStudies

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

Project description:In the title compound, C21H21BrO2S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean plane [r.m.s. deviation = 0.178?(2)?Å] of the benzo-furan ring system and the mean plane of the 3-bromo-phenyl ring is 86.52?(6)°. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? hydrogen bonds, and by a slipped ?-? inter-action between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.518?(3)?Å, inter-planar distance = 3.471?(3)?Å and slippage = 0.573?(3)?Å], resulting in a three-dimensional network.

2014-01-01 | S-EPMC3998404 | BioStudies

(5-Bromo-2-meth-oxy-phen-yl)(4-ethyl-cyclo-hex-yl)methanone.

Project description:In the title compound, C(16)H(21)BrO(2), the cyclo-hexane ring is in a chair conformation and its least-squares plane is at an angle of 61.3?(9)° to the benzene ring. The crystal packing is stabilized by weak ?-? stacking inter-actions [centroid-centroid distance = 3.697?(9)?Å] between the bromo-meth-oxy-phenyl rings of neighbouring mol-ecules.

| S-EPMC3089268 | BioStudies

1-(4-Bromo-phenyl-sulfon-yl)-2-methyl-naphtho-[2,1-b]furan.

Project description:In the title compound, C(19)H(13)BrO(3)S, the 4-bromo-phenyl ring makes a dihedral angle of 64.11?(2)° with the mean plane [r.m.s. deviation = 0.01?(2)?Å] of the naphtho-furan ring. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions. The crystal structure also exhibits slipped ?-? inter-actions between the central naphtho-furan benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.559?(2), slippage = 1.036?(2)?Å], and between the central naphtho-furan benzene ring and the furan ring of neighbouring mol-ecules [centroid-centroid distance = 3.655?(2), slippage = 1.136?(2)?Å].

| S-EPMC3414189 | BioStudies

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