Cargando…

10-Phenyl-10H-phenoxazine-4,6-diol tetra­hydro­furan monosolvate

In the crystalline state of the title solvate, C(18)H(13)NO(3)·C(4)H(8)O, hydrogen-bonding inter­actions between hydroxyl groups on a phenoxazine backbone and the tetra­hydro­furan solvent are observed that suggest the ability for this compound to act as a chelating ligand. The O⋯O donor–acceptor di...

Descripción completa

Detalles Bibliográficos
Autores principales: Whalen, Aislinn C., Hernandez Brito, Claudia, Choi, Kyoung H., Warner, Ellen J. T., Thole, David A., Gau, Michael R., Carroll, Patrick J., Anstey, Mitchell R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462277/
https://www.ncbi.nlm.nih.gov/pubmed/36338911
http://dx.doi.org/10.1107/S2414314620012766
_version_ 1784787148750192640
author Whalen, Aislinn C.
Hernandez Brito, Claudia
Choi, Kyoung H.
Warner, Ellen J. T.
Thole, David A.
Gau, Michael R.
Carroll, Patrick J.
Anstey, Mitchell R.
author_facet Whalen, Aislinn C.
Hernandez Brito, Claudia
Choi, Kyoung H.
Warner, Ellen J. T.
Thole, David A.
Gau, Michael R.
Carroll, Patrick J.
Anstey, Mitchell R.
author_sort Whalen, Aislinn C.
collection PubMed
description In the crystalline state of the title solvate, C(18)H(13)NO(3)·C(4)H(8)O, hydrogen-bonding inter­actions between hydroxyl groups on a phenoxazine backbone and the tetra­hydro­furan solvent are observed that suggest the ability for this compound to act as a chelating ligand. The O⋯O donor–acceptor distances for this hydrogen bonding are 2.7729 (15) and 2.7447 (15) Å. The three-ring backbone of the phenoxazine bends out of planarity by 18.92 (3)°, as computed using mean planes that encompass each half of the three-ring structure, with the central N and O atoms forming the line of flexion. In the crystal, a π–π stacking arrangement exists between inversion-related mol­ecules, with a centroid-to-centroid distance of 3.6355 (11) Å. In the disordered tetra­hydro­furan solvate, all atoms except oxygen were modeled over two positions, with occupancies of 0.511 (8) and 0.489 (8). [Image: see text]
format Online
Article
Text
id pubmed-9462277
institution National Center for Biotechnology Information
language English
publishDate 2020
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-94622772022-11-04 10-Phenyl-10H-phenoxazine-4,6-diol tetra­hydro­furan monosolvate Whalen, Aislinn C. Hernandez Brito, Claudia Choi, Kyoung H. Warner, Ellen J. T. Thole, David A. Gau, Michael R. Carroll, Patrick J. Anstey, Mitchell R. IUCrdata Data Reports In the crystalline state of the title solvate, C(18)H(13)NO(3)·C(4)H(8)O, hydrogen-bonding inter­actions between hydroxyl groups on a phenoxazine backbone and the tetra­hydro­furan solvent are observed that suggest the ability for this compound to act as a chelating ligand. The O⋯O donor–acceptor distances for this hydrogen bonding are 2.7729 (15) and 2.7447 (15) Å. The three-ring backbone of the phenoxazine bends out of planarity by 18.92 (3)°, as computed using mean planes that encompass each half of the three-ring structure, with the central N and O atoms forming the line of flexion. In the crystal, a π–π stacking arrangement exists between inversion-related mol­ecules, with a centroid-to-centroid distance of 3.6355 (11) Å. In the disordered tetra­hydro­furan solvate, all atoms except oxygen were modeled over two positions, with occupancies of 0.511 (8) and 0.489 (8). [Image: see text] International Union of Crystallography 2020-09-25 /pmc/articles/PMC9462277/ /pubmed/36338911 http://dx.doi.org/10.1107/S2414314620012766 Text en © Whalen et al. 2020 https://creativecommons.org/licenses/by/4.0/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.
spellingShingle Data Reports
Whalen, Aislinn C.
Hernandez Brito, Claudia
Choi, Kyoung H.
Warner, Ellen J. T.
Thole, David A.
Gau, Michael R.
Carroll, Patrick J.
Anstey, Mitchell R.
10-Phenyl-10H-phenoxazine-4,6-diol tetra­hydro­furan monosolvate
title 10-Phenyl-10H-phenoxazine-4,6-diol tetra­hydro­furan monosolvate
title_full 10-Phenyl-10H-phenoxazine-4,6-diol tetra­hydro­furan monosolvate
title_fullStr 10-Phenyl-10H-phenoxazine-4,6-diol tetra­hydro­furan monosolvate
title_full_unstemmed 10-Phenyl-10H-phenoxazine-4,6-diol tetra­hydro­furan monosolvate
title_short 10-Phenyl-10H-phenoxazine-4,6-diol tetra­hydro­furan monosolvate
title_sort 10-phenyl-10h-phenoxazine-4,6-diol tetra­hydro­furan monosolvate
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9462277/
https://www.ncbi.nlm.nih.gov/pubmed/36338911
http://dx.doi.org/10.1107/S2414314620012766
work_keys_str_mv AT whalenaislinnc 10phenyl10hphenoxazine46dioltetrahydrofuranmonosolvate
AT hernandezbritoclaudia 10phenyl10hphenoxazine46dioltetrahydrofuranmonosolvate
AT choikyoungh 10phenyl10hphenoxazine46dioltetrahydrofuranmonosolvate
AT warnerellenjt 10phenyl10hphenoxazine46dioltetrahydrofuranmonosolvate
AT tholedavida 10phenyl10hphenoxazine46dioltetrahydrofuranmonosolvate
AT gaumichaelr 10phenyl10hphenoxazine46dioltetrahydrofuranmonosolvate
AT carrollpatrickj 10phenyl10hphenoxazine46dioltetrahydrofuranmonosolvate
AT ansteymitchellr 10phenyl10hphenoxazine46dioltetrahydrofuranmonosolvate