rac-4-[4-Cyano-2-(hy­droxy­meth­yl)phen­yl]-4-(4-fluoro­phen­yl)-4-hy­droxy-N,N-dimethyl­butanaminium hemifumarate

In the title salt, C(20)H(24)FN(2)O(2) (+)·0.5C(4)H(2)O(4) (2−), the fumarate anion is located on an inversion centre. In the cation, the two benzene rings are nearly perpendicular to each other, making a dihedral angle of 87.41 (10)°. The cation is linked to the anion by a bifurcated N—H⋯O hydrogen...

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Detalles Bibliográficos
Autores principales: Wang, En-Ju, Chen, Guang-Ying
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051490/
https://www.ncbi.nlm.nih.gov/pubmed/21522976
http://dx.doi.org/10.1107/S1600536810054346
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author Wang, En-Ju
Chen, Guang-Ying
author_facet Wang, En-Ju
Chen, Guang-Ying
author_sort Wang, En-Ju
collection PubMed
description In the title salt, C(20)H(24)FN(2)O(2) (+)·0.5C(4)H(2)O(4) (2−), the fumarate anion is located on an inversion centre. In the cation, the two benzene rings are nearly perpendicular to each other, making a dihedral angle of 87.41 (10)°. The cation is linked to the anion by a bifurcated N—H⋯O hydrogen bond. Classical O—H⋯O and weak C—H⋯F hydrogen bonding is also present in the crystal structure. Three C atoms of the N,N-dimethyl­butanaminium moiety are disordered over two sites with refined site occupancies of 0.466 (14) and 0.534 (14).
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spelling pubmed-30514902011-04-26 rac-4-[4-Cyano-2-(hy­droxy­meth­yl)phen­yl]-4-(4-fluoro­phen­yl)-4-hy­droxy-N,N-dimethyl­butanaminium hemifumarate Wang, En-Ju Chen, Guang-Ying Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title salt, C(20)H(24)FN(2)O(2) (+)·0.5C(4)H(2)O(4) (2−), the fumarate anion is located on an inversion centre. In the cation, the two benzene rings are nearly perpendicular to each other, making a dihedral angle of 87.41 (10)°. The cation is linked to the anion by a bifurcated N—H⋯O hydrogen bond. Classical O—H⋯O and weak C—H⋯F hydrogen bonding is also present in the crystal structure. Three C atoms of the N,N-dimethyl­butanaminium moiety are disordered over two sites with refined site occupancies of 0.466 (14) and 0.534 (14). International Union of Crystallography 2011-01-08 /pmc/articles/PMC3051490/ /pubmed/21522976 http://dx.doi.org/10.1107/S1600536810054346 Text en © Wang and Chen 2011 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 Organic Papers
Wang, En-Ju
Chen, Guang-Ying
rac-4-[4-Cyano-2-(hy­droxy­meth­yl)phen­yl]-4-(4-fluoro­phen­yl)-4-hy­droxy-N,N-dimethyl­butanaminium hemifumarate
title rac-4-[4-Cyano-2-(hy­droxy­meth­yl)phen­yl]-4-(4-fluoro­phen­yl)-4-hy­droxy-N,N-dimethyl­butanaminium hemifumarate
title_full rac-4-[4-Cyano-2-(hy­droxy­meth­yl)phen­yl]-4-(4-fluoro­phen­yl)-4-hy­droxy-N,N-dimethyl­butanaminium hemifumarate
title_fullStr rac-4-[4-Cyano-2-(hy­droxy­meth­yl)phen­yl]-4-(4-fluoro­phen­yl)-4-hy­droxy-N,N-dimethyl­butanaminium hemifumarate
title_full_unstemmed rac-4-[4-Cyano-2-(hy­droxy­meth­yl)phen­yl]-4-(4-fluoro­phen­yl)-4-hy­droxy-N,N-dimethyl­butanaminium hemifumarate
title_short rac-4-[4-Cyano-2-(hy­droxy­meth­yl)phen­yl]-4-(4-fluoro­phen­yl)-4-hy­droxy-N,N-dimethyl­butanaminium hemifumarate
title_sort rac-4-[4-cyano-2-(hy­droxy­meth­yl)phen­yl]-4-(4-fluoro­phen­yl)-4-hy­droxy-n,n-dimethyl­butanaminium hemifumarate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051490/
https://www.ncbi.nlm.nih.gov/pubmed/21522976
http://dx.doi.org/10.1107/S1600536810054346
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AT chenguangying rac44cyano2hydroxymethylphenyl44fluorophenyl4hydroxynndimethylbutanaminiumhemifumarate

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