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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...

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Autores principales: Inoue, Mayara Hissami, Back, Davi F., Burrow, Robert A., Nunes, Fábio Souza
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2015
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.
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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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