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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...

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Autores principales: Gomes, Claudia R. B., Vasconcelos, Thatyana R. A., Vellasco, Walcimar T., Wardell, James L., Wardell, Solange M. S. V., Tiekink, Edward R. T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
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.
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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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