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ABSTRACT: In the title compound, C18H14N6O2, the benzene ring is slightly twisted out of the plane of the 1,2,3-triazole ring (r.m.s. deviation = 0.010 Å), forming a dihedral angle of 6.20 (13)°. The nine non-H ring atoms of the fused five- and six-membered ring system are almost coplanar (r.m.s. deviation = 0.032 Å). The near coplanarity in the central residue is consolidated by an intra-molecular bifurcated N-H⋯(O,N) hydrogen bond. The conformation about the N=C bond is Z. In the crystal, supra-molecular chains along [101] are sustained by N-H⋯O hydrogen bonds and C-H⋯O inter-actions. These are consolidated into a three-dimensional architecture by C-H⋯π and π-π inter-actions; the latter occur between centrosymmetrically related 1,2,3-triazole rings [centroid-centroid distance = 3.6056 (14) Å].
Acta Crystallographica Section E Structure Reports Online 04/2013; 69(Pt 4):o577. · 0.35 Impact Factor
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ABSTRACT: In the title compound, CHNO, a twist occurs, as seen in the dihedral angle of 53.60 (12)° between the pyrrole and benzene rings. A three-dimensional architecture is formed in the crystal whereby layers of mol-ecules in the plane are connected by C-H⋯O and C-H⋯π inter-actions.
Acta Crystallographica Section E Structure Reports Online 03/2013; 69(Pt 3):o437. · 0.35 Impact Factor
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ABSTRACT: In the title compound, CHClNOS, the eight atoms comprising the central imidazo/thia-diazo-lethia-diazole residue are coplanar (r.m.s. deviation = 0.009 Å). The dihedral angle of 8.72 (13)° between the dichloro-benzene and tolyl rings reflects a twist about the O-C(benzene) bond; the C-O-C-C torsion angle = -168.5 (2)° (m = methyl-ene C and b is benzene C). Supra-molecular tapes along the axis are found in the crystal structure which are mediated by π-π inter-actions occurring between centrosymmetrically related thia-diazole rings [inter-ring centroid distance = 3.6907 (16) Å] and between the benzene and tolyl rings [inter-ring centroid distance = 3.7597 (16) Å].
Acta Crystallographica Section E Structure Reports Online 03/2013; 69(Pt 3):o377. · 0.35 Impact Factor
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ABSTRACT: In the title compound, CHFNS, 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, . 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⋯π inter-actions.
Acta Crystallographica Section E Structure Reports Online 03/2013; 69(Pt 3):o392-3. · 0.35 Impact Factor
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ABSTRACT: In the title compound, CHClFNS, the pyrazole ring adopts an envelope conformation with the methine C atom being the flap atom. The chloro- and fluoro-benzene rings are twisted out of the plane of the pyrazole ring [dihedral angles = 15.12 (11) and 80.55 (10)°, respectively]. The amine group is orientated towards a ring N atom, forming an intra-molecular N-H⋯N hydrogen bond. This H atom also forms a hydrogen bond to the F atom, which along with N-H⋯S hydrogen bonding leads to a supra-molecular chain along the axis. Connections between chains of the type Cl⋯π lead to a layer in the plane.
Acta Crystallographica Section E Structure Reports Online 03/2013; 69(Pt 3):o414-5. · 0.35 Impact Factor
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ABSTRACT: The essentially planar pyrazole ring (r.m.s. deviation = 0.013 Å) in the title hemisolvate, C(31)H(33)N(7)S·0.5C(3)H(7)NO, is almost coplanar with the pendant thio-urea residue [N-N-C-S torsion angle = -173.2 (4)°] and slightly twisted with respect to the triazole ring [dihedral angle = 7.7 (3)°]. An intra-molecular thio-urea-pyrazole N-H⋯N hydrogen bond, via an S(5) loop, is formed. Supra-molecular chains along the c axis are formed in the crystal via piperidine-triazole C-H⋯N inter-actions. These are bridged into loosely associated double chains via C-H⋯O inter-actions involving the disordered (over two positions) dimethyl-formamide solvent mol-ecules. The thio-urea-bound phenyl ring is also disordered over two positions of equal occupancy.
Acta Crystallographica Section E Structure Reports Online 07/2012; 68(Pt 7):o1985. · 0.35 Impact Factor
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ABSTRACT: 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⋯π and π-π 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)%.
Acta Crystallographica Section E Structure Reports Online 06/2012; 68(Pt 6):o1956-7. · 0.35 Impact Factor
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ABSTRACT: New pyrazolyl-1,2,3-triazoles and 1,2,3-triazol-4-yl-pyrazolylthiazoles were synthesized through multi step reactions using 1-tolylyl-4-acetyl-5-methyl-1,2,3-triazole as a precursor. All the newly synthesized compounds were characterized by spectral and elemental analyses. The structure of 11b was evidenced by X-ray crystallographic study. The newly synthesized compounds were evaluated for their antimicrobial activities and also their minimum inhibitory concentration (MIC) against most of test organisms was performed. Amongst the tested compounds 5a, 5c, 11b and 11c displayed excellent antimicrobial activity.
European journal of medicinal chemistry 03/2012; 52:263-8. · 3.27 Impact Factor
