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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
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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). |
format | Online Article Text |
id | pubmed-4120557 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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