Redetermination of 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenol
The title compound, C22H28N2O4, 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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2011-07-01
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| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600536811020599 |
| _version_ | 1819288956648292352 |
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| author | M. Tabatabaee M. R. Fotuhiardakani Alan J. Lough |
| author_facet | M. Tabatabaee M. R. Fotuhiardakani Alan J. Lough |
| author_sort | M. Tabatabaee |
| collection | DOAJ |
| description | The title compound, C22H28N2O4, 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 –CH2– groups is disordered over two sets of sites with refined occupancies of 0.659 (8) and 0.341 (8). |
| first_indexed | 2024-12-24T02:59:12Z |
| format | Article |
| id | doaj.art-fa8386e5e4244b388b8b41ca369cb4f5 |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-12-24T02:59:12Z |
| publishDate | 2011-07-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-fa8386e5e4244b388b8b41ca369cb4f52022-12-21T17:18:16ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682011-07-01677o1579o158010.1107/S1600536811020599Redetermination of 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenolM. TabatabaeeM. R. FotuhiardakaniAlan J. LoughThe title compound, C22H28N2O4, 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 –CH2– groups is disordered over two sets of sites with refined occupancies of 0.659 (8) and 0.341 (8).http://scripts.iucr.org/cgi-bin/paper?S1600536811020599 |
| spellingShingle | M. Tabatabaee M. R. Fotuhiardakani Alan J. Lough Redetermination of 6,6′-dimethoxy-2,2′-[hexane-1,6-diylbis(nitrilodimethylidyne)]diphenol Acta Crystallographica Section E |
| 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 amp 8242 dimethoxy 2 2 amp 8242 hexane 1 6 diylbis nitrilodimethylidyne diphenol |
| url | http://scripts.iucr.org/cgi-bin/paper?S1600536811020599 |
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