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2-(2-Fluoro-phen-yl)-5-iodo-7-methyl-3-methyl-sulfinyl-1-benzo-furan.

ABSTRACT: In the title compound, C16H12FIO2S, the dihedral angle between the plane of the benzo-furan ring system (r.m.s. deviation = 0.023?Å) and that of the 2-fluoro-phenyl ring is 39.78?(7)°. In the crystal, mol-ecules are linked via pairs of I?? contacts [3.812?(2)?Å] and a ?-? inter-action between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.821?(2)?Å] into inversion dimers. These dimers are further linked by ?-? inter-actions between the furan and benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.668?(2)?Å]. The mol-ecules stack along the a-axis direction. In addition, C-H?O hydrogen bonds are observed between inversion-related dimers.

PROVIDER: S-EPMC4051089 | BioStudies | 2014-01-01T00:00:00Z

REPOSITORIES: biostudies

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

Project description:In the title compound, C21H21FO3S, the cyclo-hexyl ring adopts a chair conformation. The dihedral angle between the mean planes of the benzo-furan ring system and the fluoro-phenyl ring is 87.61?(3)°. In the crystal, mol-ecules related by inversion are linked into dimers via pairs of C-H?? inter-actions. These dimers are further linked by ?-? inter-actions between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.407?(2)?Å and between the 2-fluoro-phenyl rings of neighbouring mol-ecules [centroid-centroid distance = 3.742?(2)?Å], resulting in a three-dimensional supra-molecular network.

1000-01-01 | S-EPMC3998567 | BioStudies

Crystal structure of 5-chloro-2,7-dimethyl-3-[(4-methyl-phenyl)-sulfon-yl]-1-benzo-furan.

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 ?-? 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.

2014-01-01 | S-EPMC4186162 | BioStudies

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?? inter-actions into inversion-related dimers. These dimers are further linked by ?-? 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).

1000-01-01 | S-EPMC4186098 | BioStudies

5-Fluoro-2-methyl-3-(3-methyl-phenyl-sulfon-yl)-1-benzo-furan.

Project description:In the title compound, C16H13FO3S, the dihedral angle between the mean planes of the benzo-furan ring system and the 3-methyl-phenyl ring is 80.96?(4)°. In the crystal, mol-ecules are linked via pairs of ?-? inter-actions between furan and benzene rings, with centroid-centroid distances of 3.758?(1) and 3.771?(1)?Å. A similar inter-action is found between furan rings, with a centroid-centroid distance of 3.661?(1)?Å between neighbouring mol-ecules. The mol-ecules stack along the a-axis direction. In addition, C-H?O and C-H?? hydrogen bonds are observed between inversion-related dimers.

1000-01-01 | S-EPMC3998627 | BioStudies

Crystal structure of 3-(2-bromo-phenyl-sulfon-yl)-2,5,7-trimethyl-1-benzo-furan.

Project description:In the title compound, C17H15BrO3S, the dihedral angle between the planes of the benzo-furan ring system [r.m.s. deviation = 0.016?(2)?Å] and the 2-bromo-phenyl ring is 82.93?(6)°. In the crystal, mol-ecules are linked via pairs of C-H?? hydrogen bonds and ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.881?(2)?Å] into inversion-related dimers along the b-axis direction. These dimers are further linked by short Br?O [3.185?(2)?Å] contacts.

2014-01-01 | S-EPMC4257325 | BioStudies

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

Project description:In the title compound, C(19)H(13)BrO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 83.75?(4)° with the mean plane of the naphtho-furan fragment [r.m.s. deviation = 0.024?(2)?Å]. In the crystal, mol-ecules are linked via pairs of C-H?O hydrogen bonds, forming inversion dimers. These dimers are connected by weak ?-? inter-actions between the central naphtho-furan benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.483?(2)?Å, inter-planar distance = 3.416?(2)?Å and slippage = 0.680?(2)?Å].

1000-01-01 | S-EPMC3344175 | BioStudies

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

Project description:In the title compound, C18H17BrO2S, the dihedral angle between the mean plane of the benzo-furan ring system and the benzene ring is 68.58?(4)°. In the crystal, mol-ecules are linked via pairs of C-H?O hydrogen bonds into inversion dimers. These dimers are linked by C-H?O hydrogen bonds and ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.783?(1)?Å], forming a three-dimensional network. In addition, the stacked mol-ecules exhibit inversion-related S?O contacts [3.153?(1)?Å] involving the sulfinyl groups.

1000-01-01 | S-EPMC3998578 | BioStudies

2-Methyl-1-(3-methyl-phenyl-sulfon-yl)naphtho-[2,1-b]furan.

Project description:In the title compound, C20H16O3S, the dihedral angle between the mean planes of the naphtho-furan and 3-methyl-phenyl fragments is 88.56?(2)°. In the crystal, mol-ecules are linked via pairs of C-H?O hydrogen bonds, forming inversion dimers. These dimers are linked by ?-? inter-actions between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.701?(2)?Å] into supra-molecular chains running along the a-axis direction.

1000-01-01 | S-EPMC3998563 | BioStudies

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

Project description:In the title compound, C17H15BrO3S, the dihedral angle between the mean planes of the benzo-furan and 3-methyl-phenyl rings is 77.37?(5)°. In the crystal, mol-ecules are linked via pairs of Br?O [Br?O = 3.335?(2)?Å] contacts into inversion dimers. These dimers are further linked by C-H?O hydrogen bonds and ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid separation = 3.884?(3)?Å] into supra-molecular chains running along the a-axis direction.

2014-01-01 | S-EPMC4011232 | BioStudies

1-(Furan-2-yl)-2-(2H-indazol-2-yl)ethanone.

Project description:The asymmetric unit of the title compound, C13H10N2O2, contains two crystallographically independent mol-ecules (A and B). The indazole ring systems are approximately planar [maximum deviations = 0.0037?(15) and -0.0198?(15)?Å], and their mean planes are oriented at 80.10?(5) and 65.97?(4)° with respect to the furan rings in mol-ecules A and B, respectively. In the crystal, pairs of C-H?N hydrogen bonds link the B mol-ecules, forming inversion dimers. These dimers are bridged by the A mol-ecules via C-H?O hydrogen bonds, forming sheets parallel to (011). There are also C-H?? inter-actions present, and ?-? inter-actions between neighbouring furan and the indazole rings [centroid-centroid distance = 3.8708?(9)?Å] of inversion-related mol-ecules, forming a three-dimensional structure.

1000-01-01 | S-EPMC3998540 | BioStudies

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