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Crystal structure of 4-formylpyridine semicarbazone hemihydrate
The molecule of the title compound C(7)H(8)N(4)O·0.5H(2)O, alternatively called (E)-1-(pyridin-4-ylmethylene)semicarbazide hemihydrate, is in the E conformation and is almost planar; the r.m.s. deviation of the positions of the atoms of the pyridine ring from the best-fit plane is 0.0039 Å. The...
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/PMC4420042/ https://www.ncbi.nlm.nih.gov/pubmed/25995925 http://dx.doi.org/10.1107/S2056989015007276 |
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author | Inoue, Mayara Hissami Back, Davi F. Burrow, Robert A. Nunes, Fábio Souza |
author_facet | Inoue, Mayara Hissami Back, Davi F. Burrow, Robert A. Nunes, Fábio Souza |
author_sort | Inoue, Mayara Hissami |
collection | PubMed |
description | The molecule of the title compound C(7)H(8)N(4)O·0.5H(2)O, alternatively called (E)-1-(pyridin-4-ylmethylene)semicarbazide hemihydrate, is in the E conformation and is almost planar; the r.m.s. deviation of the positions of the atoms of the pyridine ring from the best-fit plane is 0.0039 Å. The C, N and O atoms of the rest of the molecule sits close on this plane with a largest deviation of 0.115 (4) Å for the O atom of the semicarbazone moiety. There is an intramolecular N—H⋯N hydrogen bond. In the crystal, molecules are linked into an infinite three-dimensional network by classical N—H⋯O(s) (s = semicarbazone) and O(w)—H⋯N (w = water) hydrogen bonds. |
format | Online Article Text |
id | pubmed-4420042 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-44200422015-05-20 Crystal structure of 4-formylpyridine semicarbazone hemihydrate Inoue, Mayara Hissami Back, Davi F. Burrow, Robert A. Nunes, Fábio Souza Acta Crystallogr E Crystallogr Commun Data Reports The molecule of the title compound C(7)H(8)N(4)O·0.5H(2)O, alternatively called (E)-1-(pyridin-4-ylmethylene)semicarbazide hemihydrate, is in the E conformation and is almost planar; the r.m.s. deviation of the positions of the atoms of the pyridine ring from the best-fit plane is 0.0039 Å. The C, N and O atoms of the rest of the molecule sits close on this plane with a largest deviation of 0.115 (4) Å for the O atom of the semicarbazone moiety. There is an intramolecular N—H⋯N hydrogen bond. In the crystal, molecules are linked into an infinite three-dimensional network by classical N—H⋯O(s) (s = semicarbazone) and O(w)—H⋯N (w = water) hydrogen bonds. International Union of Crystallography 2015-04-18 /pmc/articles/PMC4420042/ /pubmed/25995925 http://dx.doi.org/10.1107/S2056989015007276 Text en © Inoue 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 Inoue, Mayara Hissami Back, Davi F. Burrow, Robert A. Nunes, Fábio Souza Crystal structure of 4-formylpyridine semicarbazone hemihydrate |
title | Crystal structure of 4-formylpyridine semicarbazone hemihydrate |
title_full | Crystal structure of 4-formylpyridine semicarbazone hemihydrate |
title_fullStr | Crystal structure of 4-formylpyridine semicarbazone hemihydrate |
title_full_unstemmed | Crystal structure of 4-formylpyridine semicarbazone hemihydrate |
title_short | Crystal structure of 4-formylpyridine semicarbazone hemihydrate |
title_sort | crystal structure of 4-formylpyridine semicarbazone hemihydrate |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4420042/ https://www.ncbi.nlm.nih.gov/pubmed/25995925 http://dx.doi.org/10.1107/S2056989015007276 |
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