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1,5-Dimethyl-4-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)(thio-phen-2-yl)meth-yl]amino}-2-phenyl-1H-pyrazol-3(2H)-one.

ABSTRACT: In the title compound, C(26)H(23)N(5)O(2)S, an intra-molecular N-H?O inter-action generates an S(6) ring. The essentially planar S(6) and pyrazole rings [maximum deviations = -0.0270?(14) and 0.0195?(15)?Å, respectively] are nearly coplanar, making a dihedral angle of 3.94?(6)°. The S(6) ring makes dihedral angles of 23.79?(6), 78.53?(6) and 67.91?(6)° with the pyrazolone ring, the pyrazole ring and the benzene ring of anti-pyrine, respectively. The structure exhibits a thienyl-ring flip disorder with occupancy factors in the ratio 0.82:0.18.

SUBMITTER: Zhu H 

PROVIDER: S-EPMC3051767 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

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1,5-Dimethyl-4-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl-idene)(thio-phen-2-yl)meth-yl]amino}-2-phenyl-1H-pyrazol-3(2H)-one.

Zhu Hualing H   Ban Litong L   Zhang Pingping P   Zhao Xinxin X   Ren Junjie J  

Acta crystallographica. Section E, Structure reports online 20110122 Pt 2

In the title compound, C(26)H(23)N(5)O(2)S, an intra-molecular N-H⋯O inter-action generates an S(6) ring. The essentially planar S(6) and pyrazole rings [maximum deviations = -0.0270 (14) and 0.0195 (15) Å, respectively] are nearly coplanar, making a dihedral angle of 3.94 (6)°. The S(6) ring makes dihedral angles of 23.79 (6), 78.53 (6) and 67.91 (6)° with the pyrazolone ring, the pyrazole ring and the benzene ring of anti-pyrine, respectively. The structure exhibits a thienyl-ring flip disorde  ...[more]

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