Cargando…
Dimethylammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)cyclohex-1-enolate 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate
The main molecule of the title compound, C(2)H(8)N(+)·C(25)H(31)O(5) (−)·C(25)H(32)O(5)·0.5C(6)H(14)·H(2)O, exists as two crystallographically independent molecules, the hydroxy group of one being deprotonated. The pyran rings of both independent units adopt boat conformations. One of the two cyc...
Autores principales: | , , , , |
---|---|
Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979890/ https://www.ncbi.nlm.nih.gov/pubmed/21579881 http://dx.doi.org/10.1107/S1600536810003107 |
_version_ | 1782191526581895168 |
---|---|
author | Hasanudin, Noorhafizah Abdul Rahim, Aisyah Saad Muhamad Salhimi, Salizawati Goh, Jia Hao Fun, Hoong-Kun |
author_facet | Hasanudin, Noorhafizah Abdul Rahim, Aisyah Saad Muhamad Salhimi, Salizawati Goh, Jia Hao Fun, Hoong-Kun |
author_sort | Hasanudin, Noorhafizah |
collection | PubMed |
description | The main molecule of the title compound, C(2)H(8)N(+)·C(25)H(31)O(5) (−)·C(25)H(32)O(5)·0.5C(6)H(14)·H(2)O, exists as two crystallographically independent molecules, the hydroxy group of one being deprotonated. The pyran rings of both independent units adopt boat conformations. One of the two cyclohexene rings of the xanthene unit adopts an envelope conformation whereas the other is in a half-chair conformation. The cyclohexene ring attached to the xanthene unit adopts an envelope conformation. The n-hexane solvent molecule is disordered about a crystallographic glide plane and the symmetry-independent components are again disordered over two positions, each with an occupancy of 0.25. In the crystal structure, the xanthene derivatives are linked by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds, forming a three-dimensional network with channels along the a axis. The dimethylammonium cations and water molecules lie in small channels and are linked to the framework via O—H.·O and N—H⋯O hydrogen bonds. The n-hexane solvent molecules occupy large channels. |
format | Text |
id | pubmed-2979890 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2010 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29798902010-12-30 Dimethylammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)cyclohex-1-enolate 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate Hasanudin, Noorhafizah Abdul Rahim, Aisyah Saad Muhamad Salhimi, Salizawati Goh, Jia Hao Fun, Hoong-Kun Acta Crystallogr Sect E Struct Rep Online Organic Papers The main molecule of the title compound, C(2)H(8)N(+)·C(25)H(31)O(5) (−)·C(25)H(32)O(5)·0.5C(6)H(14)·H(2)O, exists as two crystallographically independent molecules, the hydroxy group of one being deprotonated. The pyran rings of both independent units adopt boat conformations. One of the two cyclohexene rings of the xanthene unit adopts an envelope conformation whereas the other is in a half-chair conformation. The cyclohexene ring attached to the xanthene unit adopts an envelope conformation. The n-hexane solvent molecule is disordered about a crystallographic glide plane and the symmetry-independent components are again disordered over two positions, each with an occupancy of 0.25. In the crystal structure, the xanthene derivatives are linked by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds, forming a three-dimensional network with channels along the a axis. The dimethylammonium cations and water molecules lie in small channels and are linked to the framework via O—H.·O and N—H⋯O hydrogen bonds. The n-hexane solvent molecules occupy large channels. International Union of Crystallography 2010-01-30 /pmc/articles/PMC2979890/ /pubmed/21579881 http://dx.doi.org/10.1107/S1600536810003107 Text en © Hasanudin et al. 2010 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 Hasanudin, Noorhafizah Abdul Rahim, Aisyah Saad Muhamad Salhimi, Salizawati Goh, Jia Hao Fun, Hoong-Kun Dimethylammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)cyclohex-1-enolate 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate |
title | Dimethylammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)cyclohex-1-enolate 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate |
title_full | Dimethylammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)cyclohex-1-enolate 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate |
title_fullStr | Dimethylammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)cyclohex-1-enolate 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate |
title_full_unstemmed | Dimethylammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)cyclohex-1-enolate 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate |
title_short | Dimethylammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-xanthen-9-yl)cyclohex-1-enolate 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate |
title_sort | dimethylammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-1h-xanthen-9-yl)cyclohex-1-enolate 9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1h-xanthene-1,8(2h)-dione n-hexane hemisolvate monohydrate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979890/ https://www.ncbi.nlm.nih.gov/pubmed/21579881 http://dx.doi.org/10.1107/S1600536810003107 |
work_keys_str_mv | AT hasanudinnoorhafizah dimethylammonium55dimethyl3oxo23366tetramethyl18dioxo23456789octahydro1hxanthen9ylcyclohex1enolate92hydroxy44dimethyl6oxocyclohex1enyl3366tetramethyl345679hexahydro1hxanthene182hdionenhexanehemisolvatemonohydrate AT abdulrahimaisyahsaad dimethylammonium55dimethyl3oxo23366tetramethyl18dioxo23456789octahydro1hxanthen9ylcyclohex1enolate92hydroxy44dimethyl6oxocyclohex1enyl3366tetramethyl345679hexahydro1hxanthene182hdionenhexanehemisolvatemonohydrate AT muhamadsalhimisalizawati dimethylammonium55dimethyl3oxo23366tetramethyl18dioxo23456789octahydro1hxanthen9ylcyclohex1enolate92hydroxy44dimethyl6oxocyclohex1enyl3366tetramethyl345679hexahydro1hxanthene182hdionenhexanehemisolvatemonohydrate AT gohjiahao dimethylammonium55dimethyl3oxo23366tetramethyl18dioxo23456789octahydro1hxanthen9ylcyclohex1enolate92hydroxy44dimethyl6oxocyclohex1enyl3366tetramethyl345679hexahydro1hxanthene182hdionenhexanehemisolvatemonohydrate AT funhoongkun dimethylammonium55dimethyl3oxo23366tetramethyl18dioxo23456789octahydro1hxanthen9ylcyclohex1enolate92hydroxy44dimethyl6oxocyclohex1enyl3366tetramethyl345679hexahydro1hxanthene182hdionenhexanehemisolvatemonohydrate |