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Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]-prop-2-enoate.

ABSTRACT: The title compound, C16H16N4O2, crystallizes with two mol-ecules in the asymmetric unit, one of which shows disorder of the acetate group over two sets of sites in a 0.799?(2):0.201?(2) ratio. The phenyl group has a similar but opposite sense of twist relative to the pyrazole ring in the two mol-ecules, as indicated by the syn N-N-Car-Car (ar = aromatic) torsion angles of 39.7?(2) and -36.9?(2)°. Each mol-ecule features an intra-molecular N-H?O hydrogen bond, which closes an S(6) ring. In the crystal, C-H?O and C-H?N inter-actions direct the packing into a layered structure parallel to (110).

SUBMITTER: Mague JT 

PROVIDER: S-EPMC4257344 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature

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Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]-prop-2-enoate.

Mague Joel T JT   Mohamed Shaaban K SK   Akkurt Mehmet M   El-Emary Talaat I TI   Albayati Mustafa R MR  

Acta crystallographica. Section E, Structure reports online 20141031 Pt 11

The title compound, C16H16N4O2, crystallizes with two mol-ecules in the asymmetric unit, one of which shows disorder of the acetate group over two sets of sites in a 0.799 (2):0.201 (2) ratio. The phenyl group has a similar but opposite sense of twist relative to the pyrazole ring in the two mol-ecules, as indicated by the syn N-N-Car-Car (ar = aromatic) torsion angles of 39.7 (2) and -36.9 (2)°. Each mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) ring. In the cr  ...[more]

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