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tert-Butyl N-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate
In the title hydrate, C(19)H(25)N(3)O(3)S·H(2)O, the configuration at each chiral centre in the organic molecule is S, with the hydroxy and carbamate substituents being anti [O—C—C—N torsion angle = −179.3 (3)°]. The thiopyrimidyl and carbamate residues lie to one side of the pseudo-mirror plane...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2011
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200972/ https://www.ncbi.nlm.nih.gov/pubmed/22064897 http://dx.doi.org/10.1107/S1600536811031850 |
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author | Gomes, Claudia R. B. Vasconcelos, Thatyana R. A. Vellasco, Walcimar T. Wardell, James L. Wardell, Solange M. S. V. Tiekink, Edward R. T. |
author_facet | Gomes, Claudia R. B. Vasconcelos, Thatyana R. A. Vellasco, Walcimar T. Wardell, James L. Wardell, Solange M. S. V. Tiekink, Edward R. T. |
author_sort | Gomes, Claudia R. B. |
collection | PubMed |
description | In the title hydrate, C(19)H(25)N(3)O(3)S·H(2)O, the configuration at each chiral centre in the organic molecule is S, with the hydroxy and carbamate substituents being anti [O—C—C—N torsion angle = −179.3 (3)°]. The thiopyrimidyl and carbamate residues lie to one side of the pseudo-mirror plane defined by the C(5)S backbone of the molecule; this plane approximately bisects the benzene ring at the 1- and 4-C atoms. The dihedral angle formed between the terminal rings is 5.06 (18)°. In the crystal, supramolecular tubes aligned along the b axis are found: these are sustained by a combination of O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds. |
format | Online Article Text |
id | pubmed-3200972 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-32009722011-11-06 tert-Butyl N-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate Gomes, Claudia R. B. Vasconcelos, Thatyana R. A. Vellasco, Walcimar T. Wardell, James L. Wardell, Solange M. S. V. Tiekink, Edward R. T. Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title hydrate, C(19)H(25)N(3)O(3)S·H(2)O, the configuration at each chiral centre in the organic molecule is S, with the hydroxy and carbamate substituents being anti [O—C—C—N torsion angle = −179.3 (3)°]. The thiopyrimidyl and carbamate residues lie to one side of the pseudo-mirror plane defined by the C(5)S backbone of the molecule; this plane approximately bisects the benzene ring at the 1- and 4-C atoms. The dihedral angle formed between the terminal rings is 5.06 (18)°. In the crystal, supramolecular tubes aligned along the b axis are found: these are sustained by a combination of O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds. International Union of Crystallography 2011-08-11 /pmc/articles/PMC3200972/ /pubmed/22064897 http://dx.doi.org/10.1107/S1600536811031850 Text en © Gomes et al. 2011 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 Gomes, Claudia R. B. Vasconcelos, Thatyana R. A. Vellasco, Walcimar T. Wardell, James L. Wardell, Solange M. S. V. Tiekink, Edward R. T. tert-Butyl N-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate |
title |
tert-Butyl N-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate |
title_full |
tert-Butyl N-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate |
title_fullStr |
tert-Butyl N-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate |
title_full_unstemmed |
tert-Butyl N-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate |
title_short |
tert-Butyl N-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate |
title_sort | tert-butyl n-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3200972/ https://www.ncbi.nlm.nih.gov/pubmed/22064897 http://dx.doi.org/10.1107/S1600536811031850 |
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