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

ABSTRACT: 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).

PROVIDER: S-EPMC3414932 | BioStudies |

REPOSITORIES: biostudies

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5-Chloro-3-(4-fluoro-phenyl-sulfon-yl)-2,7-dimethyl-1-benzo-furan.

Project description:In the title compound, C16H12ClFO3S, the dihedral angle between the plane of the benzo-furan ring system [r.m.s. deviation = 0.007?(1)?Å] and that of the 4-fluoro-phenyl ring is 76.11?(5)°. In the crystal, mol-ecules are linked into [010] chains via two different inversion-generated pairs of C-H?O hydrogen bonds. The crystal structure also exhibits weak ?-? inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.820?(2)?Å].

2014-01-01 | S-EPMC4186078 | 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

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

Project description: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].

| S-EPMC3588941 | BioStudies

4-(3-Fluoro-phen-yl)-1-(2-oxoindolin-3-yl-idene)thio-semicarbazide.

Project description:In the title compound, C(15)H(11)FN(4)OS, there are three independent mol-ecules, each with a disordered 3-fluoro-phenyl group [occupancy ratios = 0.547?(17):0.453?(17), 0.645?(5):0.355?(5) and 0.626?(15):0.374?(15)] and displaying dihedral angles of 4.2?(3), 25.2?(6) and 32.4?(5)° between the 2-oxoindoline and fluoro-substituted phenyl rings. Strong intra-molecular N-H?N and N-H?O and weak intra-molecular C-H?S hydrogen bonds complete S(5) and S(6) ring motifs, while strong inter-molecular N-H?O hydrogen bonds inter-connect the three independent mol-ecules through R(3) (3)(12) ring motifs. The three-mol-ecule units are in turn linked into polymeric sheets via C-H?F and C-H?S hydrogen bonds and ?-? inter-actions [centroid-centroid distances in the range 3.520?(2)-3.820?(9)?Å].

| S-EPMC2983261 | 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

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-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

Crystal structure of chlorfluazuron.

Project description:The title compound (systematic name: 1-{3,5-di-chloro-4-[3-chloro-5-(tri-fluoro-meth-yl)pyridin-2-yl-oxy]phen-yl}-3-(2,6-difluoro-benzo-yl)urea), C20H9Cl3F5N3O3, is a benzoyl-phenyl-urea insecticide. The dihedral angles between the planes of the central di-chloro-phenyl and the terminal di-fluoro-phenyl and chloro-pyridyl rings are 79.51?(6) and 78.84 6)°, respectively. In the crystal, pairs of N-H?O hydrogen bonds link adjacent mol-ecules, forming R 2 (2)(8) inversion dimers. In addition, the dimers are linked by short F?Cl [3.1060?(16)?Å] and Cl?Cl [3.2837?(7)?Å] contacts, as well as weak inter-molecular ?-? inter-actions [ring centroid separation = 3.6100?(11) and 3.7764?(13)?Å], resulting in a two-dimensional architecture parallel to (111).

2015-01-01 | S-EPMC4331875 | 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

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