Abstract
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.
Highlights
Rio de Janeiro, Brazil, cCentro de Desenvolvimento Tecnológico em Saúde (CDTS), Fundação Oswaldo Cruz (FIOCRUZ), Casa Amarela, Campus de Manguinhos, Av
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
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
Summary
ISSN 1600-5368 tert-Butyl N-[3-hydroxy-1-phenyl-4(pyrimidin-2-ylsulfanyl)butan-2-yl]carbamate monohydrate a Experimental b. Sizenando Nabuco, 100, Manguinhos, 21041-250 Rio de Janeiro, RJ, Brazil, bUniversidade Federal Fluminense, Instituto de Quımica, Departamento de Quımica Orgânica, Outeiro de São João Batista, s/no, Centro, Niterói, 24020-141. Rio de Janeiro, Brazil, cCentro de Desenvolvimento Tecnológico em Saúde (CDTS), Fundação Oswaldo Cruz (FIOCRUZ), Casa Amarela, Campus de Manguinhos, Av. Brasil 4365, 21040-900 Rio de Janeiro, RJ, Brazil, dCHEMSOL, 1 Harcourt Road, Aberdeen AB15 5NY, Scotland, and eDepartment of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia
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