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3-Ethyl-sulfinyl-2-(3-fluoro-phen-yl)-5,6-methyl-enedi-oxy-1-benzofuran.

ABSTRACT: In the title compound, C17H13FO4S, the 3-fluoro-phenyl ring makes a dihedral angle of 6.14 (5)° with the mean plane [r.m.s. deviation = 0.008 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯F, C-H⋯O and C-H⋯π inter-actions, forming a three--dimensional network. The crystal structure also exhibits slipped π-π inter-actions between the 3-fluoro-phenyl rings of neighbouring mol-ecules [centroid-centroid distance = 3.769 (2) Å and slippage = 1.684 (2) Å].

PROVIDER: S-EPMC3588941 | BioStudies |

REPOSITORIES: biostudies

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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).

| S-EPMC4186098 | BioStudies

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

Project description:In the title compound, C(15)H(10)BrFO(2)S, the 3-fluoro-phenyl ring makes a dihedral angle of 85.0 (1)° with the mean plane [r.m.s. deviation = 0.008 (2) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds and a Br⋯O contact [3.200 (3) Å]. The crystal structure also exhibits slipped π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.619 (4) Å and slippage of 1.389 (4) Å]. In the 3-fluoro-phenyl ring, the F atom is disordered over two positions with site-occupancy factors of 0.583 (5) and 0.417 (5).

| S-EPMC3414946 | BioStudies

5-Fluoro-3-(3-fluoro-phenyl-sulfon-yl)-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)F(2)O(3)S, the 3-fluoro-phenyl ring makes a dihedral angle of 79.51 (6)° with the mean plane [r.m.s. deviation = 0.006 (2) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯F and C-H⋯O hydrogen bonds. The crystal structure also exhibits slipped π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distances = 3.563 (3) and 3.820 (3) Å and slippages of 0.358 (3)and 1.551 (3) Å]. In the 3-fluoro-phenyl ring, the F atom is disordered over two positions with site-occupancy factors of 0.887 (3) and 0.113 (3).

| S-EPMC3414932 | BioStudies

5-Cyclo-pentyl-2-(4-fluoro-phen-yl)-3-isopropyl-sulfonyl-1-benzofuran.

Project description:In the title compound, C22H23FO3S, the cyclo-pentyl ring adopts an envelope conformation with the flap atom connected to the benzofuran residue. The 4-fluoro-phenyl ring makes a dihedral angle of 43.67 (3)° with the mean plane [r.m.s. deviation = 0.008 (1) Å] of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯π inter-actions, forming a three--dimensional network. The crystal structure also exhibits slipped π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.883 (2) Å and slippage = 1.731 (2) Å].

| S-EPMC3588938 | BioStudies

5-Cyclo-hexyl-3-(4-fluoro-phenyl-sulfin-yl)-2-methyl-1-benzofuran.

Project description:In the title compound, C(21)H(21)FO(2)S, the cyclo-hexyl ring adopts a chair conformation. The 4-fluoro-phenyl ring makes a dihedral angle of 83.55 (4)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked through weak inter-molecular C-H⋯O and C-H⋯π inter-actions. The crystal structure also exhibits aromatic π-π inter-actions between the furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.541 (2) Å].

| S-EPMC3099981 | BioStudies

4-{2-[5-(4-Chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]thia-zol-4-yl}benzonitrile.

Project description:The asymmetric unit of the title compound, C(25)H(14)ClFN(4)S, contains two independent mol-ecules (A and B). Each mol-ecule consists of five rings, namely chloro-phenyl, fluoro-phenyl, 1H-pyrazole, thia-zole and benzonitrile. In mol-ecule A, the 1H-pyrazole ring makes dihedral angles of 52.54 (8), 35.96 (8) and 15.43 (8)° with respect to the attached chloro-phenyl, fluoro-phenyl and thia-zole rings. The corresponding values in mol-ecule B are 51.65 (8), 37.26 (8) and 8.32 (8)°. In the crystal, mol-ecules are linked into dimers by C-H⋯N hydrogen bonds, generating R(2) (2)(10) ring motifs. These dimers are further linked into two-dimensional arrays parallel to the ab plane via inter-molecular weak C-H⋯N and C-H⋯F hydrogen bonds. The crystal structure is further stabilized by weak π-π inter-actions [with centroid-centroid distances of 3.4303 (9) and 3.6826 (9) Å] and weak C-H⋯π inter-actions.

| S-EPMC3007991 | BioStudies

Tetra-kis(μ-penta-fluoro-benzoato-κO:O')bis-[(tetra-hydro-furan-κO)molybdenum(II)].

Project description:In the asymmetric unit of the title compound, [Mo(2)(C(7)F(5)O(2))(4)(C(4)H(8)O)(2)], two independent half-mol-ecules are present, which are completed by a crystallographically imposed center of inversion between the individual Mo atoms. In each mol-ecule, four penta-fluoro-benzoate anions bridge the quadruply bonded Mo(2) (4+) unit that is, in addition, axially coordinated by two O atoms of tetra-hydro-furan (THF) mol-ecules. In the two independent mol-ecules, the mean Mo-Mo bond length is 2.110 Å. Since the THF mol-ecules are equally disordered over two sets of sites, there are four different Mo-O distances in both half-mol-ecules with an overall mean of 2.542 Å. A zigzag chain is formed by π-π stacking inter-actions between penta-fluoro-phenyl rings, indicated by a centroid-centroid distance of 3.7054 (11) Å and a centroid-to-plane distance of 3.4169 (3) Å. The extension of the unit gives a three-dimensional network structure with the THF mol-ecules located in the voids.

| S-EPMC3200930 | BioStudies

3-(4-Fluoro-phenyl-sulfin-yl)-5-iodo-2-methyl-1-benzofuran.

Project description:In the title compound, C(15)H(10)FIO(2)S, the O atom and the 4-fluoro-phenyl group of the 4-fluoro-phenyl-sulfinyl substituent are located on opposite sides of the plane through the benzofuran fragment; the 4-fluoro-phenyl ring is nearly perpendicular to this plane, making a dihedral angle of 83.37 (7)°. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds and an I⋯O inter-action [I⋯O = 3.255 (2) Å]. The crystal structure also exhibits inter-molecular C-F⋯π inter-actions [3.068 (2) Å], and aromatic π-π inter-actions between the furan and benzene rings of neighbouring benzofuran fragments [centroid-centroid distance = 3.636 (2) Å].

| S-EPMC3006988 | BioStudies

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.

| S-EPMC3998567 | BioStudies

1-{4-Chloro-2-[2-(2-fluoro-phen-yl)-1,3-dithio-lan-2-yl]phen-yl}-2-methyl-1H-imidazole-5-carbaldehyde.

Project description:There are two mol-ecules in the asymmetric unit of the title imidazole derivative, C(20)H(16)ClFN(2)OS(2). In one mol-ecule, the dithiol-ane ring is disordered over two positions in a 0.849?(9):0.151?(10) ratio. The imidazole ring makes dihedral angles of 79.56?(9) and 18.45?(9)° with the 4-chloro-phenyl and 2-fluoro-phenyl rings, respectively, in one mol-ecule; in the other mol-ecule, the corresponding angles are 82.72?(9) and 17.39?(10)°. In the crystal, mol-ecules are linked by weak C-H?O inter-actions and these linked mol-ecules are stacked along the b axis by ?-? inter-actions with a centroid-centroid distance of 3.4922?(11)?Å. In addition, ?-? inter-actions between the imidazole and 2-fluoro-phenyl rings are also observed, with centroid-centroid distances of 3.4867?(11) and 3.4326?(10)?Å. The crystal is further consolidated by weak C-H?? inter-actions. Cl?S [3.5185?(8)?Å], C?O [3.192?(3)?Å] and C?C [3.326?(2)-3.393?(3)?Å] short contacts are also observed.

| S-EPMC3051534 | BioStudies

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