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Crystal structure of N-[(2S,5R)-4-oxo-2,3-diphenyl-1,3-thia­zinan-5-yl]acetamide 0.375-hydrate

The asymmetric unit of the title compound, C(18)H(18)N(2)O(2)S.0.375H(2)O, has two independent organic mol­ecules (A and B) and 3/4 of a water mol­ecule distributed over three sites. In mol­ecule A, the 1,3-thia­zine ring is in a boat conformation, with the C atoms at the 2- and 5-positions out of t...

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Autores principales: Yennawar, Hemant P., Singh, Harnoor, Silverberg, Lee J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4331885/
https://www.ncbi.nlm.nih.gov/pubmed/25705452
http://dx.doi.org/10.1107/S2056989014026425
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author Yennawar, Hemant P.
Singh, Harnoor
Silverberg, Lee J.
author_facet Yennawar, Hemant P.
Singh, Harnoor
Silverberg, Lee J.
author_sort Yennawar, Hemant P.
collection PubMed
description The asymmetric unit of the title compound, C(18)H(18)N(2)O(2)S.0.375H(2)O, has two independent organic mol­ecules (A and B) and 3/4 of a water mol­ecule distributed over three sites. In mol­ecule A, the 1,3-thia­zine ring is in a boat conformation, with the C atoms at the 2- and 5-positions out of the plane. The angle between the two phenyl rings is 51.70 (12)°. In mol­ecule B, the thia­zine ring is in a half-chair conformation, with the S atom forming the back of the half-chair. The angle between the two phenyl rings is 84.44 (14)°. The A mol­ecule features an intra­molecular N—H⋯O hydrogen bond, which closes an S(5) ring motif. In the crystal, the corresponding N—H grouping of the B mol­ecule participates in an inter­molecular hydrogen bond to the A mol­ecule. The A mol­ecule participates in a C—H⋯O inter­action back to the B mol­ecule, whilst the B mol­ecule features an intra­molecular C—H⋯O link, which generates an S(10) loop.
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spelling pubmed-43318852015-02-20 Crystal structure of N-[(2S,5R)-4-oxo-2,3-diphenyl-1,3-thia­zinan-5-yl]acetamide 0.375-hydrate Yennawar, Hemant P. Singh, Harnoor Silverberg, Lee J. Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title compound, C(18)H(18)N(2)O(2)S.0.375H(2)O, has two independent organic mol­ecules (A and B) and 3/4 of a water mol­ecule distributed over three sites. In mol­ecule A, the 1,3-thia­zine ring is in a boat conformation, with the C atoms at the 2- and 5-positions out of the plane. The angle between the two phenyl rings is 51.70 (12)°. In mol­ecule B, the thia­zine ring is in a half-chair conformation, with the S atom forming the back of the half-chair. The angle between the two phenyl rings is 84.44 (14)°. The A mol­ecule features an intra­molecular N—H⋯O hydrogen bond, which closes an S(5) ring motif. In the crystal, the corresponding N—H grouping of the B mol­ecule participates in an inter­molecular hydrogen bond to the A mol­ecule. The A mol­ecule participates in a C—H⋯O inter­action back to the B mol­ecule, whilst the B mol­ecule features an intra­molecular C—H⋯O link, which generates an S(10) loop. International Union of Crystallography 2015-01-01 /pmc/articles/PMC4331885/ /pubmed/25705452 http://dx.doi.org/10.1107/S2056989014026425 Text en © Yennawar et al. 2015 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 Research Communications
Yennawar, Hemant P.
Singh, Harnoor
Silverberg, Lee J.
Crystal structure of N-[(2S,5R)-4-oxo-2,3-diphenyl-1,3-thia­zinan-5-yl]acetamide 0.375-hydrate
title Crystal structure of N-[(2S,5R)-4-oxo-2,3-diphenyl-1,3-thia­zinan-5-yl]acetamide 0.375-hydrate
title_full Crystal structure of N-[(2S,5R)-4-oxo-2,3-diphenyl-1,3-thia­zinan-5-yl]acetamide 0.375-hydrate
title_fullStr Crystal structure of N-[(2S,5R)-4-oxo-2,3-diphenyl-1,3-thia­zinan-5-yl]acetamide 0.375-hydrate
title_full_unstemmed Crystal structure of N-[(2S,5R)-4-oxo-2,3-diphenyl-1,3-thia­zinan-5-yl]acetamide 0.375-hydrate
title_short Crystal structure of N-[(2S,5R)-4-oxo-2,3-diphenyl-1,3-thia­zinan-5-yl]acetamide 0.375-hydrate
title_sort crystal structure of n-[(2s,5r)-4-oxo-2,3-diphenyl-1,3-thia­zinan-5-yl]acetamide 0.375-hydrate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4331885/
https://www.ncbi.nlm.nih.gov/pubmed/25705452
http://dx.doi.org/10.1107/S2056989014026425
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