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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...

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Autores principales: 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
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
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].
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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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