Cargando…
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...
Autores principales: | , , |
---|---|
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 |
_version_ | 1782357802256171008 |
---|---|
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. |
format | Online Article Text |
id | pubmed-4331885 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT yennawarhemantp crystalstructureofn2s5r4oxo23diphenyl13thiazinan5ylacetamide0375hydrate AT singhharnoor crystalstructureofn2s5r4oxo23diphenyl13thiazinan5ylacetamide0375hydrate AT silverbergleej crystalstructureofn2s5r4oxo23diphenyl13thiazinan5ylacetamide0375hydrate |