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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 JT, Mohamed SK, Akkurt M, El-Emary TI, Albayati MR - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: 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.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).

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.

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).

No MeSH data available.


Related in: MedlinePlus

Packing showing the layer structure with intramolecular N—H···O hydrogen bonds shown as blue dotted lines and intermolecular C—H···O and C—H···N interactions as red and black dotted lines, respectively.
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Fap3: Packing showing the layer structure with intramolecular N—H···O hydrogen bonds shown as blue dotted lines and intermolecular C—H···O and C—H···N interactions as red and black dotted lines, respectively.


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

Mague JT, Mohamed SK, Akkurt M, El-Emary TI, Albayati MR - Acta Crystallogr Sect E Struct Rep Online (2014)

Packing showing the layer structure with intramolecular N—H···O hydrogen bonds shown as blue dotted lines and intermolecular C—H···O and C—H···N interactions as red and black dotted lines, respectively.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4257344&req=5

Fap3: Packing showing the layer structure with intramolecular N—H···O hydrogen bonds shown as blue dotted lines and intermolecular C—H···O and C—H···N interactions as red and black dotted lines, respectively.
Bottom Line: 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.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).

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.

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).

No MeSH data available.


Related in: MedlinePlus