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

ABSTRACT: 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.

SUBMITTER: Shahani T

PROVIDER: S-EPMC3007991 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Ethyl 2-[5-(4-chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]-4-methyl-thia-zole-5-carboxyl-ate.

Project description:In the title compound, C(22)H(17)ClFN(3)O(2)S, the pyrazole ring is approximately planar with a maximum deviation of 0.001?(4)?Å and makes dihedral angles of 4.95?(19), 35.78?(18) and 54.73?(18)° with the thia-zole, fluoro-benzene and chloro-benzene rings, respectively. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into chains along the a axis.

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Project description:The asymmetric unit of the title compound, C21H13ClFNO2S, contains two independent mol-ecules with similar conformations. In the mol-ecules, the thia-zole ring is essentially planar [maximum atomic deviations = 0.014?(4) and 0.023?(5)?Å] and is oriented with respect to the fluoro-phenyl ring and chloro-phenyl rings at 9.96?(18) and 70.39?(18)° in one mol-ecule and at 7.50?(18) and 68.43?(18)° in the other; the dihedral angles between the fluoro-phenyl and chloro-phenyl rings are 64.9?(2) and 64.6?(2)°, respectively. Inter-molecular C-H?O and C-H?F hydrogen bonds stabilize the three-dimensional supra-molecular architecture. Weak C-H?? and ?-? inter-actions [centroid-centroid distance = 3.877?(3)?Å] lead to a criss-cross mol-ecular packing along the c axis.

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4-{1-[4-(4-Bromo-phen-yl)-1,3-thia-zol-2-yl]-5-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-3-yl}-5-methyl-1-(4-methyl-phen-yl)-1H-1,2,3-triazole.

Project description:In the title compound, C(28)H(22)BrFN(6)S, the central pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angles between the least-squares plane through this ring and the adjacent thia-zole [18.81?(15)°] and triazole [1.83?(16)°] rings indicate a twist in the mol-ecule. A further twist is evident by the dihedral angle of 64.48?(16)° between the triazole ring and the attached benzene ring. In the crystal, C-H?N, C-H?F, C-H?? and ?-? inter-actions [occurring between the thia-zole and triazole rings, centroid-centroid distance = 3.571?(2)?Å] link mol-ecules into a three-dimensional architecture. The sample studied was a non-merohedral twin; the minor twin component refined to 47.16?(7)%.

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4-[5-(4-Fluoro-phen-yl)-1-(4-phenyl-1,3-thia-zol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methyl-1-(4-methyl-phenyl)-1H-1,2,3-triazole.

Project description:In the title compound, C28H23FN6S, the pyrazole ring adopts an envelope conformation, with the methine C atom being the flap atom. With respect to this ring, the 2-thienyl, triazole and fluoro-benzene rings are approximately coplanar, coplanar and perpendicular, respectively [dihedral angles = 8.56?(17), 6.03?(19) and 73.1?(2)°, respectively] so that to a first approximation the mol-ecule has a T-shape. In the crystal, mol-ecules are consolidated into a three-dimensional architecture by C-H?F (involving a bifurcated F atom), C-H?S and C-H?? inter-actions.

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1-{[5-(4-Chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]carbon-yl]}piperidin-4-one.

Project description:In the title compound, C(21)H(17)ClFN(3)O(2), the 1H-pyrazole ring makes dihedral angles of 36.73?(7), 18.73?(7) and 60.88?(8)°, respectively, with the mean planes of the chloro-phenyl, 4-oxo-piperidine and fluoro-phenyl rings. The mol-ecular structure is stabilized by an intra-molecular C-H?N hydrogen bond, which forms an S(6) ring motif. In the crystal, inter-molecular C-H?O hydrogen bonds link mol-ecules into chains along [101]. In addition, inter-molecular C-H?F hydrogen bonds with an R(2) (1)(7) ring motif connect neighbouring chains into layers parallel to the ac plane.

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Project description:In the title compound, C(11)H(9)FN(2)OS, the 1,3-thia-zole ring is planar (r.m.s. deviation = 0.007?Å) and forms a dihedral angle of 73.75?(5)° with the benzene ring. In the crystal, mol-ecules are linked via pairs of N-H?N and C-H?F hydrogen bonds into chains along [100].

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2-[5-(4-Fluoro-phen-yl)-3-(4-methyl-phen-yl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thia-zole.

Project description:In the title compound, C25H20FN3S, two independent mol-ecules comprise the asymmetric unit, which differ in the relative orientation of the fluoro-benzene ring with respect to the pyrazole ring to which it is attached [dihedral angles = 89.39?(17) and 75.23?(16)° in the two mol-ecules]. Each pyrazole ring adopts an envelope conformation with the methine C atom being the flap atom. There are additional twists in the mol-ecules, e.g. between the five-membered rings [dihedral angles = 18.23?(16) and 17.84?(16)°] and between the thia-zole and attached phenyl ring [10.26?(16) and 20.87?(15)°]. Overall, each mol-ecule has a T-shape. In the crystal, mol-ecules are connected into a three-dimensional architecture by weak C-H?? inter-actions.

| S-EPMC3588500 | biostudies-literature

2-(4-Chloro-phen-yl)-N-(1,3-thia-zol-2-yl)acetamide.

Project description:In the title compound, C(11)H(9)ClN(2)OS, the thia-zole ring is nearly planar (r.m.s. deviation = 0.003?Å) and forms a dihedral angle of 64.18?(7)° with the bezene ring. In the crystal, inversion dimers linked by pairs of N-H?N(t) (t = thia-zole) hydrogen bonds generate R(2) (2)(8) loops.

| S-EPMC3435701 | biostudies-literature

4-{[5-(4-Chloro-phen-yl)-1-(4-fluoro-phen-yl)-1H-pyrazol-3-yl]carbon-yl}-N-(4-cyano-phen-yl)piperazine-1-carboxamide.

Project description:In the title compound, C(28)H(22)ClFN(6)O(2), the piperazine ring adopts a chair conformation and the least-squares plane through the four coplanar atoms forms dihedral angles of 69.37?(13) and 56.56?(12)°, respectively, with the pyrazole and cyano-phenyl rings. The dihedral angles formed between the pyrazole and the attached fluoro- and chloro-phenyl rings are 34.16?(10) and 73.27?(12)°, respectively. In the crystal, inter-molecular N-H?O, C-H?N and C-H?O hydrogen bonds link the mol-ecules into sheets parallel to the ac plane.

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