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The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate
The asymmetric unit of the title compound, C(15)H(15)N(3)O(3)·0.5H(2)O, comprises two 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate zwitterions (A and B) and a water molecule. The dihedral angles between the pyridine and phenyl rings in the zwitterions are 53.69 (1...
Autores principales: | , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5499261/ https://www.ncbi.nlm.nih.gov/pubmed/28775853 http://dx.doi.org/10.1107/S2056989017007836 |
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author | Chidan Kumar, C. S. Sim, Ai Jia Ng, Weng Zhun Chia, Tze Shyang Loh, Wan-Sin Kwong, Huey Chong Quah, Ching Kheng Naveen, S. Lokanath, N. K. Warad, Ismail |
author_facet | Chidan Kumar, C. S. Sim, Ai Jia Ng, Weng Zhun Chia, Tze Shyang Loh, Wan-Sin Kwong, Huey Chong Quah, Ching Kheng Naveen, S. Lokanath, N. K. Warad, Ismail |
author_sort | Chidan Kumar, C. S. |
collection | PubMed |
description | The asymmetric unit of the title compound, C(15)H(15)N(3)O(3)·0.5H(2)O, comprises two 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate zwitterions (A and B) and a water molecule. The dihedral angles between the pyridine and phenyl rings in the zwitterions are 53.69 (10) and 73.56 (11)° in A and B, respectively. In the crystal, molecules are linked by N—H⋯O, O—H⋯O, C—H⋯O and C—H⋯π(ring) hydrogen bonds into a three-dimensional network. The crystal structure also features π–π interactions involving the centroids of the pyridine and phenyl rings [centroid–centroid distances = 3.5618 (12) Å in A and 3.8182 (14) Å in B]. |
format | Online Article Text |
id | pubmed-5499261 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-54992612017-08-03 The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate Chidan Kumar, C. S. Sim, Ai Jia Ng, Weng Zhun Chia, Tze Shyang Loh, Wan-Sin Kwong, Huey Chong Quah, Ching Kheng Naveen, S. Lokanath, N. K. Warad, Ismail Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title compound, C(15)H(15)N(3)O(3)·0.5H(2)O, comprises two 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate zwitterions (A and B) and a water molecule. The dihedral angles between the pyridine and phenyl rings in the zwitterions are 53.69 (10) and 73.56 (11)° in A and B, respectively. In the crystal, molecules are linked by N—H⋯O, O—H⋯O, C—H⋯O and C—H⋯π(ring) hydrogen bonds into a three-dimensional network. The crystal structure also features π–π interactions involving the centroids of the pyridine and phenyl rings [centroid–centroid distances = 3.5618 (12) Å in A and 3.8182 (14) Å in B]. International Union of Crystallography 2017-06-02 /pmc/articles/PMC5499261/ /pubmed/28775853 http://dx.doi.org/10.1107/S2056989017007836 Text en © Chidan Kumar et al. 2017 http://creativecommons.org/licenses/by/2.0/uk/ 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.http://creativecommons.org/licenses/by/2.0/uk/ |
spellingShingle | Research Communications Chidan Kumar, C. S. Sim, Ai Jia Ng, Weng Zhun Chia, Tze Shyang Loh, Wan-Sin Kwong, Huey Chong Quah, Ching Kheng Naveen, S. Lokanath, N. K. Warad, Ismail The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate |
title | The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate |
title_full | The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate |
title_fullStr | The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate |
title_full_unstemmed | The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate |
title_short | The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate |
title_sort | crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5499261/ https://www.ncbi.nlm.nih.gov/pubmed/28775853 http://dx.doi.org/10.1107/S2056989017007836 |
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