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2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate
In the title compound, C(18)H(24)N(6)O·H(2)O, the piperidine ring adopts a chair conformation with an N—C—C—C torsion angle of 39.5 (5)° between the cis-related substituents. The pyrrole N—H group forms a water-mediated intermolecular hydrogen bond to one of the N atoms of the annelated pyrimidine...
| 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/PMC3998552/ https://www.ncbi.nlm.nih.gov/pubmed/24826108 http://dx.doi.org/10.1107/S1600536814004449 |
| _version_ | 1782313385937862656 |
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| author | Gehringer, Matthias Pfaffenrot, Ellen Keck, Peter R. W. E. F. Schollmeyer, Dieter Laufer, Stefan A. |
| author_facet | Gehringer, Matthias Pfaffenrot, Ellen Keck, Peter R. W. E. F. Schollmeyer, Dieter Laufer, Stefan A. |
| author_sort | Gehringer, Matthias |
| collection | PubMed |
| description | In the title compound, C(18)H(24)N(6)O·H(2)O, the piperidine ring adopts a chair conformation with an N—C—C—C torsion angle of 39.5 (5)° between the cis-related substituents. The pyrrole N—H group forms a water-mediated intermolecular hydrogen bond to one of the N atoms of the annelated pyrimidine ring. The water molecule connects two organic molecules and is disorderd over two positions (occupancies of 0.48 and 0.52). The crystal packing shows zigzag chains of alternating organic and water molecules running parallel to the a axis. |
| format | Online Article Text |
| id | pubmed-3998552 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2014 |
| publisher | International Union of Crystallography |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-39985522014-05-13 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate Gehringer, Matthias Pfaffenrot, Ellen Keck, Peter R. W. E. F. Schollmeyer, Dieter Laufer, Stefan A. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(18)H(24)N(6)O·H(2)O, the piperidine ring adopts a chair conformation with an N—C—C—C torsion angle of 39.5 (5)° between the cis-related substituents. The pyrrole N—H group forms a water-mediated intermolecular hydrogen bond to one of the N atoms of the annelated pyrimidine ring. The water molecule connects two organic molecules and is disorderd over two positions (occupancies of 0.48 and 0.52). The crystal packing shows zigzag chains of alternating organic and water molecules running parallel to the a axis. International Union of Crystallography 2014-03-05 /pmc/articles/PMC3998552/ /pubmed/24826108 http://dx.doi.org/10.1107/S1600536814004449 Text en © Gehringer 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 Gehringer, Matthias Pfaffenrot, Ellen Keck, Peter R. W. E. F. Schollmeyer, Dieter Laufer, Stefan A. 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate |
| title | 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate |
| title_full | 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate |
| title_fullStr | 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate |
| title_full_unstemmed | 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate |
| title_short | 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate |
| title_sort | 2-(3-{(3r,4r)-4-methyl-3-[methyl(7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate |
| topic | Organic Papers |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3998552/ https://www.ncbi.nlm.nih.gov/pubmed/24826108 http://dx.doi.org/10.1107/S1600536814004449 |
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