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A monoclinic modification of propane-1,3-diyl bis­(pyridine-3-carboxyl­ate)

In the title compound, C(15)H(14)N(2)O(4), (I), the mol­ecule lies on a twofold rotation axis which passes through the central C atom of the aliphatic chain, giving one half-mol­ecule per asymmetric unit. The structure is a monoclinic polymorph of the triclinic structure previously reported [Brito,...

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Autores principales: Brito, Iván, Vallejos, Javier, Cárdenas, Alejandro, López-Rodríguez, Matías, Bolte, Michael
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051592/
https://www.ncbi.nlm.nih.gov/pubmed/21522970
http://dx.doi.org/10.1107/S1600536810054309
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author Brito, Iván
Vallejos, Javier
Cárdenas, Alejandro
López-Rodríguez, Matías
Bolte, Michael
author_facet Brito, Iván
Vallejos, Javier
Cárdenas, Alejandro
López-Rodríguez, Matías
Bolte, Michael
author_sort Brito, Iván
collection PubMed
description In the title compound, C(15)H(14)N(2)O(4), (I), the mol­ecule lies on a twofold rotation axis which passes through the central C atom of the aliphatic chain, giving one half-mol­ecule per asymmetric unit. The structure is a monoclinic polymorph of the triclinic structure previously reported [Brito, Vallejos, Bolte & López-Rodríguez (2010). Acta Cryst. E66, o792], (II). The most obvious difference between them is the O/C/C/C—O/C/C/C torsion angle [58.2 (7)° in (I) and 173.4 (3)/70.2 (3)° in (II) for GG and TG conformations, respectively]. Another important difference is observed in the dihedral angle between the planes of the aromatic rings [86.49 (7)° for (I) and 76.4 (3)° for (II)]. The crystal structure features a weak π–π inter­action [centroid–centroid distance = 4.1397 (10)Å]; this latter kind of inter­action is not evident in the triclinic polymorph.
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spelling pubmed-30515922011-04-26 A monoclinic modification of propane-1,3-diyl bis­(pyridine-3-carboxyl­ate) Brito, Iván Vallejos, Javier Cárdenas, Alejandro López-Rodríguez, Matías Bolte, Michael Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(15)H(14)N(2)O(4), (I), the mol­ecule lies on a twofold rotation axis which passes through the central C atom of the aliphatic chain, giving one half-mol­ecule per asymmetric unit. The structure is a monoclinic polymorph of the triclinic structure previously reported [Brito, Vallejos, Bolte & López-Rodríguez (2010). Acta Cryst. E66, o792], (II). The most obvious difference between them is the O/C/C/C—O/C/C/C torsion angle [58.2 (7)° in (I) and 173.4 (3)/70.2 (3)° in (II) for GG and TG conformations, respectively]. Another important difference is observed in the dihedral angle between the planes of the aromatic rings [86.49 (7)° for (I) and 76.4 (3)° for (II)]. The crystal structure features a weak π–π inter­action [centroid–centroid distance = 4.1397 (10)Å]; this latter kind of inter­action is not evident in the triclinic polymorph. International Union of Crystallography 2011-01-08 /pmc/articles/PMC3051592/ /pubmed/21522970 http://dx.doi.org/10.1107/S1600536810054309 Text en © Brito et al. 2011 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 Organic Papers
Brito, Iván
Vallejos, Javier
Cárdenas, Alejandro
López-Rodríguez, Matías
Bolte, Michael
A monoclinic modification of propane-1,3-diyl bis­(pyridine-3-carboxyl­ate)
title A monoclinic modification of propane-1,3-diyl bis­(pyridine-3-carboxyl­ate)
title_full A monoclinic modification of propane-1,3-diyl bis­(pyridine-3-carboxyl­ate)
title_fullStr A monoclinic modification of propane-1,3-diyl bis­(pyridine-3-carboxyl­ate)
title_full_unstemmed A monoclinic modification of propane-1,3-diyl bis­(pyridine-3-carboxyl­ate)
title_short A monoclinic modification of propane-1,3-diyl bis­(pyridine-3-carboxyl­ate)
title_sort monoclinic modification of propane-1,3-diyl bis­(pyridine-3-carboxyl­ate)
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051592/
https://www.ncbi.nlm.nih.gov/pubmed/21522970
http://dx.doi.org/10.1107/S1600536810054309
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