tert-Butyl N-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate

tert-Butyl N-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate

In the title hydrate, C19H25N3O3S·H2O, 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)°]. T...

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Main Authors: Claudia R. B. Gomes, Thatyana R. A. Vasconcelos, Walcimar T. Vellasco Jr, James L. Wardell, Solange M. S. V. Wardell, Edward R. T. Tiekink
Format: Article
Language:English
Published: International Union of Crystallography 2011-09-01
Series:Acta Crystallographica Section E
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536811031850
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spelling doaj-582bcb1f4df04aa9ba078dcc88c849862020-11-24T21:26:25ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682011-09-01679o2313o231410.1107/S1600536811031850tert-Butyl N-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrateClaudia R. B. GomesThatyana R. A. VasconcelosWalcimar T. Vellasco JrJames L. WardellSolange M. S. V. WardellEdward R. T. TiekinkIn the title hydrate, C19H25N3O3S·H2O, 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 C5S 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.http://scripts.iucr.org/cgi-bin/paper?S1600536811031850
collection DOAJ
language English
format Article
sources DOAJ
author Claudia R. B. Gomes
Thatyana R. A. Vasconcelos
Walcimar T. Vellasco Jr
James L. Wardell
Solange M. S. V. Wardell
Edward R. T. Tiekink
spellingShingle Claudia R. B. Gomes
Thatyana R. A. Vasconcelos
Walcimar T. Vellasco Jr
James L. Wardell
Solange M. S. V. Wardell
Edward R. T. Tiekink
tert-Butyl N-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate
Acta Crystallographica Section E
author_facet Claudia R. B. Gomes
Thatyana R. A. Vasconcelos
Walcimar T. Vellasco Jr
James L. Wardell
Solange M. S. V. Wardell
Edward R. T. Tiekink
author_sort Claudia R. B. Gomes
title 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_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_sort tert-butyl n-[3-hydroxy-1-phenyl-4-(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate
publisher International Union of Crystallography
series Acta Crystallographica Section E
issn 1600-5368
publishDate 2011-09-01
description In the title hydrate, C19H25N3O3S·H2O, 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 C5S 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.
url http://scripts.iucr.org/cgi-bin/paper?S1600536811031850
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