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5-(4-Bromo-phen-oxy)-1-methyl-3-methyl-1H-pyrazole-4-carbaldehyde-O-[(5-meth-oxy-1,3,4-thia-diazol-2-yl)-meth-yl]oxime.

ABSTRACT: In the title mol-ecule, C(16)H(16)BrN(5)O(3)S, the 1,3,4-thia-diazole ring is situated under the benzene ring, forming a dihedral angle of 86.6?(2)°, and with an S?Cg (where Cg is the centroid of the benzene ring) distance of 3.312?(3)?Å. The benzene and 1,3,4-thia-diazole rings form dihedral angles of 83.8?(3) and 57.7?(2)°, respectively, with the central pyrazole ring. In the absence of classical hydrogen bonds, the crystal packing is stabilized by a C-H?? inter-action..

SUBMITTER: Fan CG 

PROVIDER: S-EPMC3515227 | biostudies-other | 2012 Nov

REPOSITORIES: biostudies-other

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5-(4-Bromo-phen-oxy)-1-methyl-3-methyl-1H-pyrazole-4-carbaldehyde-O-[(5-meth-oxy-1,3,4-thia-diazol-2-yl)-meth-yl]oxime.

Fan Chong-Guang CG   Chen Jian-Cun JC   Dai Hong H   Wei Yun-Hua YH   Shi Yu-Jun YJ  

Acta crystallographica. Section E, Structure reports online 20121013 Pt 11

In the title mol-ecule, C(16)H(16)BrN(5)O(3)S, the 1,3,4-thia-diazole ring is situated under the benzene ring, forming a dihedral angle of 86.6 (2)°, and with an S⋯Cg (where Cg is the centroid of the benzene ring) distance of 3.312 (3) Å. The benzene and 1,3,4-thia-diazole rings form dihedral angles of 83.8 (3) and 57.7 (2)°, respectively, with the central pyrazole ring. In the absence of classical hydrogen bonds, the crystal packing is stabilized by a C-H⋯π inter-action.. ...[more]

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