Cargando…
Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one)
The crystal structure of the title compound – meso-C(26)H(24)N(2)O(2)S(2) with two stereocenters – has half the molecule in the asymmetric unit with the other half generated by a crystallographic center of inversion. The thiazine ring is in a conformation that is between half-chair and envelope [θ...
Autores principales: | , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2018
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6176446/ https://www.ncbi.nlm.nih.gov/pubmed/30319809 http://dx.doi.org/10.1107/S2056989018013397 |
_version_ | 1783361704466317312 |
---|---|
author | Yennawar, Hemant P. Moyer, Quentin J. Silverberg, Lee J. |
author_facet | Yennawar, Hemant P. Moyer, Quentin J. Silverberg, Lee J. |
author_sort | Yennawar, Hemant P. |
collection | PubMed |
description | The crystal structure of the title compound – meso-C(26)H(24)N(2)O(2)S(2) with two stereocenters – has half the molecule in the asymmetric unit with the other half generated by a crystallographic center of inversion. The thiazine ring is in a conformation that is between half-chair and envelope [θ = 52.51 (17)°]. The phenyl ring on the 2-carbon atom of the thiazine ring is pseudo-axial. The central phenyl ring of the molecule is close to orthogonal to the phenyl rings on either side with an angle of 76.85 (11)° between those planes. In the crystal, pairwise, weak C—H⋯O hydrogen bonds between the central phenyl ring and the oxygen atoms of neighboring molecules result in continuous strips propagating along the a-axis direction. Hydrophobic interactions of the C—H⋯π type are also observed. |
format | Online Article Text |
id | pubmed-6176446 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-61764462018-10-12 Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one) Yennawar, Hemant P. Moyer, Quentin J. Silverberg, Lee J. Acta Crystallogr E Crystallogr Commun Research Communications The crystal structure of the title compound – meso-C(26)H(24)N(2)O(2)S(2) with two stereocenters – has half the molecule in the asymmetric unit with the other half generated by a crystallographic center of inversion. The thiazine ring is in a conformation that is between half-chair and envelope [θ = 52.51 (17)°]. The phenyl ring on the 2-carbon atom of the thiazine ring is pseudo-axial. The central phenyl ring of the molecule is close to orthogonal to the phenyl rings on either side with an angle of 76.85 (11)° between those planes. In the crystal, pairwise, weak C—H⋯O hydrogen bonds between the central phenyl ring and the oxygen atoms of neighboring molecules result in continuous strips propagating along the a-axis direction. Hydrophobic interactions of the C—H⋯π type are also observed. International Union of Crystallography 2018-09-28 /pmc/articles/PMC6176446/ /pubmed/30319809 http://dx.doi.org/10.1107/S2056989018013397 Text en © Yennawar et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/ |
spellingShingle | Research Communications Yennawar, Hemant P. Moyer, Quentin J. Silverberg, Lee J. Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one) |
title | Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one) |
title_full | Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one) |
title_fullStr | Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one) |
title_full_unstemmed | Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one) |
title_short | Crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one) |
title_sort | crystal structure of meso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4h-1,3-thiazin-4-one) |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6176446/ https://www.ncbi.nlm.nih.gov/pubmed/30319809 http://dx.doi.org/10.1107/S2056989018013397 |
work_keys_str_mv | AT yennawarhemantp crystalstructureofmeso3314phenylenebis2phenyl2356tetrahydro4h13thiazin4one AT moyerquentinj crystalstructureofmeso3314phenylenebis2phenyl2356tetrahydro4h13thiazin4one AT silverbergleej crystalstructureofmeso3314phenylenebis2phenyl2356tetrahydro4h13thiazin4one |