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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: | , , , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2010
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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 |
Sumario: | 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. |
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