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Ethyl 6-amino-5-cyano-4-phenyl-2,4-di­hydro­pyrano[2,3-c]pyrazole-3-carboxyl­ate dimethyl sulfoxide monosolvate

In the asymmetric unit of the title compound, C(16)H(14)N(4)O(3)·C(2)H(6)OS, there are two independent main mol­ecules (A and B) and two dimethyl sulfoxide solvent mol­ecules. In mol­ecule A, the pyran ring is in a flattened sofa conformation, with the sp (3)-hydridized C atom forming the flap. In m...

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Autores principales: Sharma, Naresh, Brahmachari, Goutam, Banerjee, Bubun, Kant, Rajni, Gupta, Vivek K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4120557/
https://www.ncbi.nlm.nih.gov/pubmed/25161577
http://dx.doi.org/10.1107/S1600536814013270
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author Sharma, Naresh
Brahmachari, Goutam
Banerjee, Bubun
Kant, Rajni
Gupta, Vivek K.
author_facet Sharma, Naresh
Brahmachari, Goutam
Banerjee, Bubun
Kant, Rajni
Gupta, Vivek K.
author_sort Sharma, Naresh
collection PubMed
description In the asymmetric unit of the title compound, C(16)H(14)N(4)O(3)·C(2)H(6)OS, there are two independent main mol­ecules (A and B) and two dimethyl sulfoxide solvent mol­ecules. In mol­ecule A, the pyran ring is in a flattened sofa conformation, with the sp (3)-hydridized C atom forming the flap. In mol­ecule B, the pyran ring is in a flattened boat conformation, with the sp (3)-hydridized C atom and the O atom deviating by 0.073 (3) and 0.055 (3) Å, respectively, from the plane of the other four atoms. The mean planes the pyrazole and phenyl rings form dihedral angles of 84.4 (2) and 84.9 (2)°, respectively, for mol­ecules A and B. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link the components of the structure into chains along [010]. In both solvent mol­ecules, the S atoms are disordered over two sites, with occupancy ratios of 0.679 (4):0.321 (4) and 0.546 (6):0.454 (6).
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spelling pubmed-41205572014-08-26 Ethyl 6-amino-5-cyano-4-phenyl-2,4-di­hydro­pyrano[2,3-c]pyrazole-3-carboxyl­ate dimethyl sulfoxide monosolvate Sharma, Naresh Brahmachari, Goutam Banerjee, Bubun Kant, Rajni Gupta, Vivek K. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the asymmetric unit of the title compound, C(16)H(14)N(4)O(3)·C(2)H(6)OS, there are two independent main mol­ecules (A and B) and two dimethyl sulfoxide solvent mol­ecules. In mol­ecule A, the pyran ring is in a flattened sofa conformation, with the sp (3)-hydridized C atom forming the flap. In mol­ecule B, the pyran ring is in a flattened boat conformation, with the sp (3)-hydridized C atom and the O atom deviating by 0.073 (3) and 0.055 (3) Å, respectively, from the plane of the other four atoms. The mean planes the pyrazole and phenyl rings form dihedral angles of 84.4 (2) and 84.9 (2)°, respectively, for mol­ecules A and B. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link the components of the structure into chains along [010]. In both solvent mol­ecules, the S atoms are disordered over two sites, with occupancy ratios of 0.679 (4):0.321 (4) and 0.546 (6):0.454 (6). International Union of Crystallography 2014-06-18 /pmc/articles/PMC4120557/ /pubmed/25161577 http://dx.doi.org/10.1107/S1600536814013270 Text en © Sharma 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 Organic Papers
Sharma, Naresh
Brahmachari, Goutam
Banerjee, Bubun
Kant, Rajni
Gupta, Vivek K.
Ethyl 6-amino-5-cyano-4-phenyl-2,4-di­hydro­pyrano[2,3-c]pyrazole-3-carboxyl­ate dimethyl sulfoxide monosolvate
title Ethyl 6-amino-5-cyano-4-phenyl-2,4-di­hydro­pyrano[2,3-c]pyrazole-3-carboxyl­ate dimethyl sulfoxide monosolvate
title_full Ethyl 6-amino-5-cyano-4-phenyl-2,4-di­hydro­pyrano[2,3-c]pyrazole-3-carboxyl­ate dimethyl sulfoxide monosolvate
title_fullStr Ethyl 6-amino-5-cyano-4-phenyl-2,4-di­hydro­pyrano[2,3-c]pyrazole-3-carboxyl­ate dimethyl sulfoxide monosolvate
title_full_unstemmed Ethyl 6-amino-5-cyano-4-phenyl-2,4-di­hydro­pyrano[2,3-c]pyrazole-3-carboxyl­ate dimethyl sulfoxide monosolvate
title_short Ethyl 6-amino-5-cyano-4-phenyl-2,4-di­hydro­pyrano[2,3-c]pyrazole-3-carboxyl­ate dimethyl sulfoxide monosolvate
title_sort ethyl 6-amino-5-cyano-4-phenyl-2,4-di­hydro­pyrano[2,3-c]pyrazole-3-carboxyl­ate dimethyl sulfoxide monosolvate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4120557/
https://www.ncbi.nlm.nih.gov/pubmed/25161577
http://dx.doi.org/10.1107/S1600536814013270
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