Crystal structure and Hirshfeld surface analysis of (3aSR,6RS,6aSR,7RS,11bSR,11cRS)-2,2-dibenzyl-2,3,6a,11c-tetra­hydro-1H,6H,7H-3a,6:7,11b-di­epoxy­dibenzo[de,h]isoquinolin-2-ium tri­fluoro­methane­sulfonate

In the cation of the title salt, C(30)H(28)NO(2) (+)·CF(3)O(3)S(−), the four tetra­hydro­furan rings adopt envelope conformations. In the crystal, pairs of cations are linked by dimeric C—H⋯O hydrogen bonds, forming two R (2) (2)(6) ring motifs parallel to the (001) plane. The cations and anions are...

Descripción completa

Detalles Bibliográficos
Autores principales: Atioğlu, Zeliha, Akkurt, Mehmet, Mammadova, Gunay Z., Mlowe, Sixberth
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8587987/
https://www.ncbi.nlm.nih.gov/pubmed/34868638
http://dx.doi.org/10.1107/S2056989021010173
_version_ 1784598319695134720
author Atioğlu, Zeliha
Akkurt, Mehmet
Mammadova, Gunay Z.
Mlowe, Sixberth
author_facet Atioğlu, Zeliha
Akkurt, Mehmet
Mammadova, Gunay Z.
Mlowe, Sixberth
author_sort Atioğlu, Zeliha
collection PubMed
description In the cation of the title salt, C(30)H(28)NO(2) (+)·CF(3)O(3)S(−), the four tetra­hydro­furan rings adopt envelope conformations. In the crystal, pairs of cations are linked by dimeric C—H⋯O hydrogen bonds, forming two R (2) (2)(6) ring motifs parallel to the (001) plane. The cations and anions are connected by further C—H⋯O hydrogen bonds, forming a three-dimensional network structure. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (47.6%), C⋯H/H⋯C (20.6%), O⋯H/H⋯O (18.0%) and F⋯H/H⋯F (9.9%) inter­actions.
format Online
Article
Text
id pubmed-8587987
institution National Center for Biotechnology Information
language English
publishDate 2021
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-85879872021-12-02 Crystal structure and Hirshfeld surface analysis of (3aSR,6RS,6aSR,7RS,11bSR,11cRS)-2,2-dibenzyl-2,3,6a,11c-tetra­hydro-1H,6H,7H-3a,6:7,11b-di­epoxy­dibenzo[de,h]isoquinolin-2-ium tri­fluoro­methane­sulfonate Atioğlu, Zeliha Akkurt, Mehmet Mammadova, Gunay Z. Mlowe, Sixberth Acta Crystallogr E Crystallogr Commun Research Communications In the cation of the title salt, C(30)H(28)NO(2) (+)·CF(3)O(3)S(−), the four tetra­hydro­furan rings adopt envelope conformations. In the crystal, pairs of cations are linked by dimeric C—H⋯O hydrogen bonds, forming two R (2) (2)(6) ring motifs parallel to the (001) plane. The cations and anions are connected by further C—H⋯O hydrogen bonds, forming a three-dimensional network structure. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (47.6%), C⋯H/H⋯C (20.6%), O⋯H/H⋯O (18.0%) and F⋯H/H⋯F (9.9%) inter­actions. International Union of Crystallography 2021-10-08 /pmc/articles/PMC8587987/ /pubmed/34868638 http://dx.doi.org/10.1107/S2056989021010173 Text en © Atioğlu et al. 2021 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 Research Communications
Atioğlu, Zeliha
Akkurt, Mehmet
Mammadova, Gunay Z.
Mlowe, Sixberth
Crystal structure and Hirshfeld surface analysis of (3aSR,6RS,6aSR,7RS,11bSR,11cRS)-2,2-dibenzyl-2,3,6a,11c-tetra­hydro-1H,6H,7H-3a,6:7,11b-di­epoxy­dibenzo[de,h]isoquinolin-2-ium tri­fluoro­methane­sulfonate
title Crystal structure and Hirshfeld surface analysis of (3aSR,6RS,6aSR,7RS,11bSR,11cRS)-2,2-dibenzyl-2,3,6a,11c-tetra­hydro-1H,6H,7H-3a,6:7,11b-di­epoxy­dibenzo[de,h]isoquinolin-2-ium tri­fluoro­methane­sulfonate
title_full Crystal structure and Hirshfeld surface analysis of (3aSR,6RS,6aSR,7RS,11bSR,11cRS)-2,2-dibenzyl-2,3,6a,11c-tetra­hydro-1H,6H,7H-3a,6:7,11b-di­epoxy­dibenzo[de,h]isoquinolin-2-ium tri­fluoro­methane­sulfonate
title_fullStr Crystal structure and Hirshfeld surface analysis of (3aSR,6RS,6aSR,7RS,11bSR,11cRS)-2,2-dibenzyl-2,3,6a,11c-tetra­hydro-1H,6H,7H-3a,6:7,11b-di­epoxy­dibenzo[de,h]isoquinolin-2-ium tri­fluoro­methane­sulfonate
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of (3aSR,6RS,6aSR,7RS,11bSR,11cRS)-2,2-dibenzyl-2,3,6a,11c-tetra­hydro-1H,6H,7H-3a,6:7,11b-di­epoxy­dibenzo[de,h]isoquinolin-2-ium tri­fluoro­methane­sulfonate
title_short Crystal structure and Hirshfeld surface analysis of (3aSR,6RS,6aSR,7RS,11bSR,11cRS)-2,2-dibenzyl-2,3,6a,11c-tetra­hydro-1H,6H,7H-3a,6:7,11b-di­epoxy­dibenzo[de,h]isoquinolin-2-ium tri­fluoro­methane­sulfonate
title_sort crystal structure and hirshfeld surface analysis of (3asr,6rs,6asr,7rs,11bsr,11crs)-2,2-dibenzyl-2,3,6a,11c-tetra­hydro-1h,6h,7h-3a,6:7,11b-di­epoxy­dibenzo[de,h]isoquinolin-2-ium tri­fluoro­methane­sulfonate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8587987/
https://www.ncbi.nlm.nih.gov/pubmed/34868638
http://dx.doi.org/10.1107/S2056989021010173
work_keys_str_mv AT atiogluzeliha crystalstructureandhirshfeldsurfaceanalysisof3asr6rs6asr7rs11bsr11crs22dibenzyl236a11ctetrahydro1h6h7h3a6711bdiepoxydibenzodehisoquinolin2iumtrifluoromethanesulfonate
AT akkurtmehmet crystalstructureandhirshfeldsurfaceanalysisof3asr6rs6asr7rs11bsr11crs22dibenzyl236a11ctetrahydro1h6h7h3a6711bdiepoxydibenzodehisoquinolin2iumtrifluoromethanesulfonate
AT mammadovagunayz crystalstructureandhirshfeldsurfaceanalysisof3asr6rs6asr7rs11bsr11crs22dibenzyl236a11ctetrahydro1h6h7h3a6711bdiepoxydibenzodehisoquinolin2iumtrifluoromethanesulfonate
AT mlowesixberth crystalstructureandhirshfeldsurfaceanalysisof3asr6rs6asr7rs11bsr11crs22dibenzyl236a11ctetrahydro1h6h7h3a6711bdiepoxydibenzodehisoquinolin2iumtrifluoromethanesulfonate

Ejemplares similares