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Redetermination of 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenol
The title compound, C(22)H(28)N(2)O(4), contains two independent centrosymmetric molecules (A and B). In the previous structure determination [Xia et al. (2007 ▶). Acta Cryst. E63, o259] both A and B were modelled as neutral molecules with the H atoms of the the O—H groups included in calculated p...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2011
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3151875/ https://www.ncbi.nlm.nih.gov/pubmed/21836990 http://dx.doi.org/10.1107/S1600536811020599 |
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author | Tabatabaee, M. Fotuhiardakani, M. R. Lough, Alan J. |
author_facet | Tabatabaee, M. Fotuhiardakani, M. R. Lough, Alan J. |
author_sort | Tabatabaee, M. |
collection | PubMed |
description | The title compound, C(22)H(28)N(2)O(4), contains two independent centrosymmetric molecules (A and B). In the previous structure determination [Xia et al. (2007 ▶). Acta Cryst. E63, o259] both A and B were modelled as neutral molecules with the H atoms of the the O—H groups included in calculated positions. In this redetermination, the transferrable H atoms were located in difference maps and freely refined, indicating that one molecule (A) crystallizes in the neutral (nonzwitterionic) form and the other in the zwitterionic form, namely 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenol–6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitriliodimethylidyne)]diphenolate (1/1). This finding is supported by significant differences in the C—O(H) (A) and C—O(−) (B) bond lengths. In the crystal, the zwitterionic molecules (B) are involved in intermolecular N—H⋯O hydrogen bonds forming one-dimensional chains along [001]. Each independent molecule forms an intramolecular O—H⋯N (A) or N—H⋯O (B) hydrogen bond. In molecule B, one of the –CH(2)– groups is disordered over two sets of sites with refined occupancies of 0.659 (8) and 0.341 (8). |
format | Online Article Text |
id | pubmed-3151875 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-31518752011-08-11 Redetermination of 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenol Tabatabaee, M. Fotuhiardakani, M. R. Lough, Alan J. Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(22)H(28)N(2)O(4), contains two independent centrosymmetric molecules (A and B). In the previous structure determination [Xia et al. (2007 ▶). Acta Cryst. E63, o259] both A and B were modelled as neutral molecules with the H atoms of the the O—H groups included in calculated positions. In this redetermination, the transferrable H atoms were located in difference maps and freely refined, indicating that one molecule (A) crystallizes in the neutral (nonzwitterionic) form and the other in the zwitterionic form, namely 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenol–6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitriliodimethylidyne)]diphenolate (1/1). This finding is supported by significant differences in the C—O(H) (A) and C—O(−) (B) bond lengths. In the crystal, the zwitterionic molecules (B) are involved in intermolecular N—H⋯O hydrogen bonds forming one-dimensional chains along [001]. Each independent molecule forms an intramolecular O—H⋯N (A) or N—H⋯O (B) hydrogen bond. In molecule B, one of the –CH(2)– groups is disordered over two sets of sites with refined occupancies of 0.659 (8) and 0.341 (8). International Union of Crystallography 2011-06-04 /pmc/articles/PMC3151875/ /pubmed/21836990 http://dx.doi.org/10.1107/S1600536811020599 Text en © Tabatabaee 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 Tabatabaee, M. Fotuhiardakani, M. R. Lough, Alan J. Redetermination of 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenol |
title | Redetermination of 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenol |
title_full | Redetermination of 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenol |
title_fullStr | Redetermination of 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenol |
title_full_unstemmed | Redetermination of 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenol |
title_short | Redetermination of 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenol |
title_sort | redetermination of 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenol |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3151875/ https://www.ncbi.nlm.nih.gov/pubmed/21836990 http://dx.doi.org/10.1107/S1600536811020599 |
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