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Crystal structure of a tetrakis-substituted pyrazine compound: 2,3,5,6-tetrakis(bromomethyl)pyrazine
The title compound, C(8)H(8)Br(4)N(2), crystallizes in the enantiomorphic-defining space group P4(1)2(1)2 and has a refined Flack x parameter of 0.04 (4). In the asymmetric unit, there are two half-molecules; the whole molecules (A and B) are generated by twofold rotation symmetry. In molecule A...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2014
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4158553/ https://www.ncbi.nlm.nih.gov/pubmed/25249852 http://dx.doi.org/10.1107/S1600536814011337 |
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author | Assoumatine, Tokouré Stoeckli-Evans, Helen |
author_facet | Assoumatine, Tokouré Stoeckli-Evans, Helen |
author_sort | Assoumatine, Tokouré |
collection | PubMed |
description | The title compound, C(8)H(8)Br(4)N(2), crystallizes in the enantiomorphic-defining space group P4(1)2(1)2 and has a refined Flack x parameter of 0.04 (4). In the asymmetric unit, there are two half-molecules; the whole molecules (A and B) are generated by twofold rotation symmetry. In molecule A, the twofold axis is normal to the pyrazine ring passing through the centre of the ring, while in molecule B, the twofold rotation axis lies in the plane of the pyrazine ring bisecting the C—C aromatic bonds. The two molecules are pseudo-mirror images of one another, and the best fit of the two molecules was obtained for inverted molecule B on molecule A, with an r.m.s. deviation of 0.1048 Å and a maximum deviation of any two equivalent atoms of 0.2246 Å. In the crystal, the A molecules are linked by weak C—H⋯Br hydrogen bonds and Br⋯Br interactions [3.524 (3) Å], forming a three-dimensional framework. The B molecules are also linked by weak C—H⋯Br hydrogen bonds and Br⋯Br interactions [3.548 (3) Å], forming a three-dimensional network that interpenetrates the network of A molecules. |
format | Online Article Text |
id | pubmed-4158553 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-41585532014-09-23 Crystal structure of a tetrakis-substituted pyrazine compound: 2,3,5,6-tetrakis(bromomethyl)pyrazine Assoumatine, Tokouré Stoeckli-Evans, Helen Acta Crystallogr Sect E Struct Rep Online Research Communications The title compound, C(8)H(8)Br(4)N(2), crystallizes in the enantiomorphic-defining space group P4(1)2(1)2 and has a refined Flack x parameter of 0.04 (4). In the asymmetric unit, there are two half-molecules; the whole molecules (A and B) are generated by twofold rotation symmetry. In molecule A, the twofold axis is normal to the pyrazine ring passing through the centre of the ring, while in molecule B, the twofold rotation axis lies in the plane of the pyrazine ring bisecting the C—C aromatic bonds. The two molecules are pseudo-mirror images of one another, and the best fit of the two molecules was obtained for inverted molecule B on molecule A, with an r.m.s. deviation of 0.1048 Å and a maximum deviation of any two equivalent atoms of 0.2246 Å. In the crystal, the A molecules are linked by weak C—H⋯Br hydrogen bonds and Br⋯Br interactions [3.524 (3) Å], forming a three-dimensional framework. The B molecules are also linked by weak C—H⋯Br hydrogen bonds and Br⋯Br interactions [3.548 (3) Å], forming a three-dimensional network that interpenetrates the network of A molecules. International Union of Crystallography 2014-07-19 /pmc/articles/PMC4158553/ /pubmed/25249852 http://dx.doi.org/10.1107/S1600536814011337 Text en © Assoumatine and Stoeckli-Evans 2014 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 | Research Communications Assoumatine, Tokouré Stoeckli-Evans, Helen Crystal structure of a tetrakis-substituted pyrazine compound: 2,3,5,6-tetrakis(bromomethyl)pyrazine |
title | Crystal structure of a tetrakis-substituted pyrazine compound: 2,3,5,6-tetrakis(bromomethyl)pyrazine
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title_full | Crystal structure of a tetrakis-substituted pyrazine compound: 2,3,5,6-tetrakis(bromomethyl)pyrazine
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title_fullStr | Crystal structure of a tetrakis-substituted pyrazine compound: 2,3,5,6-tetrakis(bromomethyl)pyrazine
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title_full_unstemmed | Crystal structure of a tetrakis-substituted pyrazine compound: 2,3,5,6-tetrakis(bromomethyl)pyrazine
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title_short | Crystal structure of a tetrakis-substituted pyrazine compound: 2,3,5,6-tetrakis(bromomethyl)pyrazine
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title_sort | crystal structure of a tetrakis-substituted pyrazine compound: 2,3,5,6-tetrakis(bromomethyl)pyrazine |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4158553/ https://www.ncbi.nlm.nih.gov/pubmed/25249852 http://dx.doi.org/10.1107/S1600536814011337 |
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