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Crystal structure of 1-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]pyrrolidinium 2-amino-5-chlorobenzoate
In the cation of the title molecular salt, C(13)H(20)NO(+)·C(7)H(5)ClNO(2) (−), the five-membered ring adopts a twisted conformation about one of the C—N bonds. The exocyclic N—C bond has an equatorial orientation. The dihedral angle between the five-membered ring (all atoms) and the benzene ring i...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4571409/ https://www.ncbi.nlm.nih.gov/pubmed/26396809 http://dx.doi.org/10.1107/S2056989015013389 |
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author | Li, Yunli Li, Zhanjun Hu, Yanjie Li, Wen |
author_facet | Li, Yunli Li, Zhanjun Hu, Yanjie Li, Wen |
author_sort | Li, Yunli |
collection | PubMed |
description | In the cation of the title molecular salt, C(13)H(20)NO(+)·C(7)H(5)ClNO(2) (−), the five-membered ring adopts a twisted conformation about one of the C—N bonds. The exocyclic N—C bond has an equatorial orientation. The dihedral angle between the five-membered ring (all atoms) and the benzene ring is 76.56 (19)°. In the anion, the dihedral angle between the carboxylate group and the benzene ring is 18.57 (14)°, and an intramolecular N—H⋯O hydrogen bond closes an S(6) ring. In the crystal, the components are linked by O—H⋯O and N—H⋯O hydrogen bonds, generating [100] chains. |
format | Online Article Text |
id | pubmed-4571409 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-45714092015-09-22 Crystal structure of 1-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]pyrrolidinium 2-amino-5-chlorobenzoate Li, Yunli Li, Zhanjun Hu, Yanjie Li, Wen Acta Crystallogr E Crystallogr Commun Data Reports In the cation of the title molecular salt, C(13)H(20)NO(+)·C(7)H(5)ClNO(2) (−), the five-membered ring adopts a twisted conformation about one of the C—N bonds. The exocyclic N—C bond has an equatorial orientation. The dihedral angle between the five-membered ring (all atoms) and the benzene ring is 76.56 (19)°. In the anion, the dihedral angle between the carboxylate group and the benzene ring is 18.57 (14)°, and an intramolecular N—H⋯O hydrogen bond closes an S(6) ring. In the crystal, the components are linked by O—H⋯O and N—H⋯O hydrogen bonds, generating [100] chains. International Union of Crystallography 2015-07-17 /pmc/articles/PMC4571409/ /pubmed/26396809 http://dx.doi.org/10.1107/S2056989015013389 Text en © Li et al. 2015 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 Li, Yunli Li, Zhanjun Hu, Yanjie Li, Wen Crystal structure of 1-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]pyrrolidinium 2-amino-5-chlorobenzoate |
title | Crystal structure of 1-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]pyrrolidinium 2-amino-5-chlorobenzoate |
title_full | Crystal structure of 1-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]pyrrolidinium 2-amino-5-chlorobenzoate |
title_fullStr | Crystal structure of 1-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]pyrrolidinium 2-amino-5-chlorobenzoate |
title_full_unstemmed | Crystal structure of 1-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]pyrrolidinium 2-amino-5-chlorobenzoate |
title_short | Crystal structure of 1-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]pyrrolidinium 2-amino-5-chlorobenzoate |
title_sort | crystal structure of 1-[(1s,2r)-2-hydroxy-1-methyl-2-phenylethyl]pyrrolidinium 2-amino-5-chlorobenzoate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4571409/ https://www.ncbi.nlm.nih.gov/pubmed/26396809 http://dx.doi.org/10.1107/S2056989015013389 |
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