Crystal structure of (R)-N-benzyl-1-phenylethanaminium (R)-4-chloro­mandelate

The absolute configuration of the title mol­ecular salt, C(15)H(18)N(+)·C(8)H(6)ClO(3) (−), has been confirmed by resonant scattering. In the (R)-N-benzyl-1-phenyl-ethyl­ammonium cation, the phenyl rings are inclined to one another by 44.65 (7)°. In the crystal, the (R)-4-chloro­mandelate anions are...

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Detalles Bibliográficos
Autores principales: Peng, Yangfeng, Rohani, Sohrab, Boyle, Paul D., He, Quan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2014
Materias:
Data Reports
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257388/
https://www.ncbi.nlm.nih.gov/pubmed/25553012
http://dx.doi.org/10.1107/S1600536814023204
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author Peng, Yangfeng
Rohani, Sohrab
Boyle, Paul D.
He, Quan
author_facet Peng, Yangfeng
Rohani, Sohrab
Boyle, Paul D.
He, Quan
author_sort Peng, Yangfeng
collection PubMed
description The absolute configuration of the title mol­ecular salt, C(15)H(18)N(+)·C(8)H(6)ClO(3) (−), has been confirmed by resonant scattering. In the (R)-N-benzyl-1-phenyl-ethyl­ammonium cation, the phenyl rings are inclined to one another by 44.65 (7)°. In the crystal, the (R)-4-chloro­mandelate anions are linked via O—H⋯O hydrogen bonds and bridged by N—H⋯O hydrogen bonds involving the cations, forming chains along [010]. There are C—H⋯O hydrogen bonds present within the chains, which are linked via C—H⋯π inter­actions and a short Cl⋯Cl inter­action [3.193 (1) Å] forming a three-dimensional framework. The structure was refined as a two-component inversion twin giving a Flack parameter of 0.05 (4).
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spelling pubmed-42573882014-12-31 Crystal structure of (R)-N-benzyl-1-phenylethanaminium (R)-4-chloro­mandelate Peng, Yangfeng Rohani, Sohrab Boyle, Paul D. He, Quan Acta Crystallogr Sect E Struct Rep Online Data Reports The absolute configuration of the title mol­ecular salt, C(15)H(18)N(+)·C(8)H(6)ClO(3) (−), has been confirmed by resonant scattering. In the (R)-N-benzyl-1-phenyl-ethyl­ammonium cation, the phenyl rings are inclined to one another by 44.65 (7)°. In the crystal, the (R)-4-chloro­mandelate anions are linked via O—H⋯O hydrogen bonds and bridged by N—H⋯O hydrogen bonds involving the cations, forming chains along [010]. There are C—H⋯O hydrogen bonds present within the chains, which are linked via C—H⋯π inter­actions and a short Cl⋯Cl inter­action [3.193 (1) Å] forming a three-dimensional framework. The structure was refined as a two-component inversion twin giving a Flack parameter of 0.05 (4). International Union of Crystallography 2014-11-05 /pmc/articles/PMC4257388/ /pubmed/25553012 http://dx.doi.org/10.1107/S1600536814023204 Text en © Peng et al. 2014 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 Data Reports
Peng, Yangfeng
Rohani, Sohrab
Boyle, Paul D.
He, Quan
Crystal structure of (R)-N-benzyl-1-phenylethanaminium (R)-4-chloro­mandelate
title Crystal structure of (R)-N-benzyl-1-phenylethanaminium (R)-4-chloro­mandelate
title_full Crystal structure of (R)-N-benzyl-1-phenylethanaminium (R)-4-chloro­mandelate
title_fullStr Crystal structure of (R)-N-benzyl-1-phenylethanaminium (R)-4-chloro­mandelate
title_full_unstemmed Crystal structure of (R)-N-benzyl-1-phenylethanaminium (R)-4-chloro­mandelate
title_short Crystal structure of (R)-N-benzyl-1-phenylethanaminium (R)-4-chloro­mandelate
title_sort crystal structure of (r)-n-benzyl-1-phenylethanaminium (r)-4-chloro­mandelate
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257388/
https://www.ncbi.nlm.nih.gov/pubmed/25553012
http://dx.doi.org/10.1107/S1600536814023204
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AT rohanisohrab crystalstructureofrnbenzyl1phenylethanaminiumr4chloromandelate
AT boylepauld crystalstructureofrnbenzyl1phenylethanaminiumr4chloromandelate
AT hequan crystalstructureofrnbenzyl1phenylethanaminiumr4chloromandelate

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