Dimethyl-ammonium 5,5-dimethyl-3-oxo-2-(3,3,6,6-tetra-methyl-1,8-dioxo-2,3,4,5,6,7,8,9-octa-hydro-1H-xanthen-9-yl)cyclo-hex-1-enolate 9-(2-hydr-oxy-4,4-dimethyl-6-oxocyclo-hex-1-en-yl)-3,3,6,6-tetra-methyl-3,4,5,6,7,9-hexa-hydro-1H-xanthene-1,8(2H)-dione n-hexane hemisolvate monohydrate.

ABSTRACT: The main mol-ecule 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 mol-ecules, the hydr-oxy group of one being deprotonated. The pyran rings of both independent units adopt boat conformations. One of the two cyclo-hexene rings of the xanthene unit adopts an envelope conformation whereas the other is in a half-chair conformation. The cyclo-hexene ring attached to the xanthene unit adopts an envelope conformation. The n-hexane solvent mol-ecule 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 dimethyl-ammonium cations and water mol-ecules lie in small channels and are linked to the framework via O-H.·O and N-H?O hydrogen bonds. The n-hexane solvent mol-ecules occupy large channels.

SUBMITTER: Hasanudin N 

PROVIDER: S-EPMC2979890 | biostudies-other | 2010

REPOSITORIES: biostudies-other