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1-[3,5-Bis(trifluoro-meth-yl)phen-yl]-3-(2-pyrid-yl)thio-urea.

ABSTRACT: The title compound, C(14)H(9)F(6)N(3)S, exhibits a nearly planar conformation in the solid state, with a dihedral angle between the planes of the benzene and pyridine rings of 14.86?(3)°. The pyridine N atom allows for the formation of a six-membered N-H?N(py) hydrogen-bonded ring, thus forcing the two amide H atoms of the thio-urea group to point in opposite directions. The second N-H group forms an inter-molecular N-H?S hydrogen bond with the S atom of an adjacent mol-ecule. The F atoms of the two trifluoro-methyl groups display rotational disorder around the C-CF(3) axis, with an occupancy ratio of 0.54?(1):0.46?(1).

SUBMITTER: Yue H

PROVIDER: S-EPMC2961226 | biostudies-literature | 2008 Apr

REPOSITORIES: biostudies-literature

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1-[3,5-Bis(trifluoro-meth-yl)phen-yl]-3-(2-pyrid-yl)thio-urea.

Yue Huadong H Wang Yifeng Y Xia Aibao A Luo Shuping S Xu Danqian D

Acta crystallographica. Section E, Structure reports online 20080416 Pt 5

The title compound, C(14)H(9)F(6)N(3)S, exhibits a nearly planar conformation in the solid state, with a dihedral angle between the planes of the benzene and pyridine rings of 14.86 (3)°. The pyridine N atom allows for the formation of a six-membered N-H⋯N(py) hydrogen-bonded ring, thus forcing the two amide H atoms of the thio-urea group to point in opposite directions. The second N-H group forms an inter-molecular N-H⋯S hydrogen bond with the S atom of an adjacent mol-ecule. The F atoms of the ...[more]

PMID: 21202345

Similar Datasets

1-Furoyl-3-[3-(trifluoro-meth-yl)phen-yl]thio-urea.

Project description:The title compound, C(13)H(9)F(3)N(2)O(2)S, crystallizes with two independent mol-ecules in the asymmetric unit. The central thio-urea core is roughly coplanar with the furan and benzene rings, showing O-C-N-C(S) torsion angles of 2.3 (4) and -11.4 (2)° and (S)C-N-C-C torsion angles of -2.4 (4) and -28.8 (4)°, respectively, in the two independent mol-ecules. The trans-cis geometry of the thio-urea fragment is stabilized by an intra-molecular N-H⋯O hydrogen bond between the H atom of the cis thio-amide and the carbonyl O atom. In the crystal structure, inter-molecular N-H⋯S hydrogen bonds form centrosymmetric dimers extending along the b axis.

| S-EPMC2977699 | biostudies-literature

Tris[3,5-bis-(trifluoro-meth-yl)phen-yl]phosphine oxide.

Project description:In the title compound, C(24)H(9)F(18)OP, an intra-molecular C-H⋯O short contact generates a five-membered ring, producing an S(5) ring motif. The dihedral angles between the benzene rings are 57.68 (10), 77.80 (11) and 79.48 (10)°. Each of the six trifluoro-methyl substituents shows rotational disorder over two positions with refined site-occupany ratios of 0.64 (3)/0.36 (3), 0.649 (14)/0.351 (14), 0.52 (2)/0.48 (2), 0.545 (16)/0.455 (16), 0.774 (9)/0.226 (9) and 0.63 (5)/0.37 (5). The crystal structure is stabilized by inter-molecular C-H⋯O and C-H⋯F inter-actions.

| S-EPMC2977759 | biostudies-literature

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(R C,S Fe)-1-[3,5-Bis(trifluoro-meth-yl)phen-yl]-3-{1-[2-(diphenyl-phosphan-yl)ferro-cen-yl]eth-yl}thio-urea (unknown solvate).

Project description:In the molecule of the the title compound, [Fe(C5H5)(C28H22F6N2PS)], the absolute configuration is R C ,SFe . The dihedral angle between the trifluoro-methyl-substituted phenyl ring and the thio-urea plane is 41.8?(9)°. The iron atom is bound to the cyclo-penta-dienyl rings in the typical ?(5)-manner in a close to eclipsed conformation. The crystal structure features N-H?S hydrogen bonds, with the S atom as an acceptor for both N-H groups, forming a layered arrangement parallel to (1-10). The two -CF3 groups are each disordered over two positions with refined occupancy rates for the major components of 0.66?(7) and 0.55?(5). The crystal was grown from mixed solvents (n-hexane and ethyl acetate). These solvents are disordered in the crystal and the resulting electron density was found to be uninterpretable. The solvent contribution to the structure factors was taken into account by back-Fourier transformation of all density found in the disordered solvent area using the SQUEEZE routine in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155]. The formula mass and density do not take account of the solvent.

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N-(4-Chloro-butano-yl)-N'-[2-(trifluoro-meth-yl)phen-yl]thio-urea.

Project description:In the title compound, C(12)H(12)ClF(3)N(2)OS, the dihedral angle between the benzene ring and the thio-urea fragment is 69.41 (5)°. The thio-urea N-H atoms adopt an anti conformation, such that one of them forms an intra-molecular N-H⋯O hydrogen bond, generating an S(6) ring. In the crystal, both N-H groups form inversion dimers, one via a pair of N-H⋯S hydrogen bonds and one via a pair of N-H⋯O hydrogen bonds. These lead to R(2) (2)(8) and R(2) (2)(12) loops, respectively. Weak C-H⋯Cl, C-H⋯F, C-H⋯S and π-π [centroid-centroid separation = 3.7098 (6)Å and slippage = 1.853 Å] inter-actions also occur.

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3,4-Dinitro-2,5-bis-[4-(trifluoro-meth-yl)phen-yl]thio-phene.

Project description:The title compound, C(18)H(8)F(6)N(2)O(4)S, is a precursor for the production of low-band-gap conjugated polymers. In the crystal structure, the dihedral angles between the thio-phene and benzene rings are 35.90?(8) and 61.94?(8)°, and that between the two benzene rings is 40.18?(8)°. The two nitro groups are twisted with respect to the thio-phene ring, the dihedral angles being 53.66?(10) and 31.63?(10)°. Weak inter-molecular C-H?O hydrogen bonding helps to stabilize the crystal structure.

| S-EPMC2969454 | biostudies-literature

1-[3,5-Bis(trifluoro-meth-yl)phen-yl]-3-[(5-ethenyl-1-aza-bicyclo-[2.2.2]octan-2-yl)(6-methoxy-quinolin-4-yl)meth-yl]thio-urea-l-proline-methanol (1/1/1).

Project description:In the methanol solvate of the title 1:1 cocrystal, C(29)H(28)F(6)N(4)OS·C(5)H(9)NO(2)·CH(4)O, the l-proline mol-ecule exists as a zwitterion. In the crystal, the disubstituted thio-urea, l-proline and methanol mol-ecules are linked by N-H?O and N-H?N hydrogen bonds, forming a two-dimensional array in the ab plane.

| S-EPMC2972067 | biostudies-literature

1,1-Bis[4-(trifluoro-meth-yl)phen-yl]germetane.

Project description:The inter-nal C-Ge-C bond angle in the germacyclo-butane ring of the title compound, C(17)H(14)F(6)Ge or [Ge(C(3)H(6))(C(7)H(4)F(3))(2)], is 77.8 (3)°. The -CF(3) groups display rotational disorder [occupancies 0.604 (14):0.396 (14) and 0.410 (6):0.411 (6):0.179 (3)] and the germacyclo-butane ring also shows disorder [occupancies 0.604 (14):0.396 (14)].

| S-EPMC2977636 | biostudies-literature

1,2-Bis{bis-[4-(trifluoro-meth-yl)phen-yl]phosphino}ethane.

Project description:Crystals of the title compound, C(30)H(20)F(12)P(2) or R(2)PCH(2)CH(2)PR(2) (R = 4-C(6)H(4)CF(3)), were inadvertently prepared while attempting to recrystallize a crude sample of trans-Re(Cl)(N(2))(R(2)PCH(2)CH(2)PR(2))(2) from diethyl ether. The molecule lies on a center of inversion. One of the rings lies approximately in the P-C-C-P plane; the dihedral angle is 174.53°.The other ring is not quite perpendicular; the dihedral angle is 71.1°. The compound is isostructural with the R = Ph, 4-C(6)H(4)CH(3) and 4-C(6)H(4)CH(2)CH(3) analogues. It is well known that the basicity of phosphines and diphosphines can be altered by changing the electron-donating ability of R; however, the structural parameters for the title compound do not significantly differ from those of the aforementioned substituted-phenyl compounds.

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1-{5-[2-Chloro-5-(trifluoro-meth-yl)phen-yl]thio-phen-2-yl}ethanone.

Project description:In the title molecule, C(13)H(8)ClF(3)OS, the dihedral angle between the mean planes of 2-chloro-5-(trifluoro-meth-yl)phenyl and tiophene rings is 54.37 (5)°. The acethyl group is twisted by 8.1 (2)° with respect to the thio-phene ring. The CF(3) group is disordered over two sets of sites with occupations of 0.49 (3) and 0.51 (3). The crystal packing features C-H⋯F and C-H⋯O hydrogen bonds, forming dimers which are connected into chains along the c axis by C-H⋯O hydrogen bonds and C-Cl⋯π [Cl⋯π = 3.415 (1) Å and C-Cl⋯π = 151.56 (5)°] inter-actions. The chains are further connected into layers perpendicular to the a axis by C-H⋯O inter-actions.

| S-EPMC3052071 | biostudies-literature

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