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

The title compound, C(16)H(16)N(4)O(2), crystallizes with two mol­ecules 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...

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Autores principales: Mague, Joel T., Mohamed, Shaaban K., Akkurt, Mehmet, El-Emary, Talaat I., Albayati, Mustafa R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257344/
https://www.ncbi.nlm.nih.gov/pubmed/25484836
http://dx.doi.org/10.1107/S1600536814023502
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author Mague, Joel T.
Mohamed, Shaaban K.
Akkurt, Mehmet
El-Emary, Talaat I.
Albayati, Mustafa R.
author_facet Mague, Joel T.
Mohamed, Shaaban K.
Akkurt, Mehmet
El-Emary, Talaat I.
Albayati, Mustafa R.
author_sort Mague, Joel T.
collection PubMed
description The title compound, C(16)H(16)N(4)O(2), crystallizes with two mol­ecules 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 mol­ecules, as indicated by the syn N—N—C(ar)—C(ar) (ar = aromatic) torsion angles of 39.7 (2) and −36.9 (2)°. Each mol­ecule features an intra­molecular N—H⋯O hydrogen bond, which closes an S(6) ring. In the crystal, C—H⋯O and C—H⋯N inter­actions direct the packing into a layered structure parallel to (110).
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spelling pubmed-42573442014-12-05 Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]­prop-2-enoate Mague, Joel T. Mohamed, Shaaban K. Akkurt, Mehmet El-Emary, Talaat I. Albayati, Mustafa R. Acta Crystallogr Sect E Struct Rep Online Data Reports The title compound, C(16)H(16)N(4)O(2), crystallizes with two mol­ecules 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 mol­ecules, as indicated by the syn N—N—C(ar)—C(ar) (ar = aromatic) torsion angles of 39.7 (2) and −36.9 (2)°. Each mol­ecule features an intra­molecular N—H⋯O hydrogen bond, which closes an S(6) ring. In the crystal, C—H⋯O and C—H⋯N inter­actions direct the packing into a layered structure parallel to (110). International Union of Crystallography 2014-10-31 /pmc/articles/PMC4257344/ /pubmed/25484836 http://dx.doi.org/10.1107/S1600536814023502 Text en © Mague et al. 2014 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Data Reports
Mague, Joel T.
Mohamed, Shaaban K.
Akkurt, Mehmet
El-Emary, Talaat I.
Albayati, Mustafa R.
Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]­prop-2-enoate
title Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]­prop-2-enoate
title_full Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]­prop-2-enoate
title_fullStr Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]­prop-2-enoate
title_full_unstemmed Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]­prop-2-enoate
title_short Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]­prop-2-enoate
title_sort crystal structure of ethyl (2z)-2-cyano-3-[(3-methyl-1-phenyl-1h-pyrazol-5-yl)amino]­prop-2-enoate
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257344/
https://www.ncbi.nlm.nih.gov/pubmed/25484836
http://dx.doi.org/10.1107/S1600536814023502
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