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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.

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?? 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)%.

SUBMITTER: Abdel-Wahab BF

PROVIDER: S-EPMC3379506 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

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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.

Abdel-Wahab Bakr F BF Abdel-Wahab Bakr F BF Mohamed Hanan A HA Ng Seik Weng SW Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20120531 Pt 6

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 ...[more]

PMID: 22719704

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