The structures of two derivatives of bicyclo[3,3,1]nonane-2,4,9-trione. A natural product: clusianone, C33H42O4, and trimethylated catechinic acid, C18H20O6
β Scribed by McCandlish, L. E. ;Hanson, J. C. ;Stout, G. H.
- Book ID
- 114523473
- Publisher
- International Union of Crystallography
- Year
- 1976
- Weight
- 992 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0567-7408
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## Abstract __X__βray structure analysis of the title compound (II) is reported. Diffractometer data and the FaltmolekΓΌl method were used. Refinement converged at R 0.044. The molecule assumes the __syn,syn__βconformation in the crystal.
The ab initio electronic structure calculations at the MP2 and the Becke Ε½ . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q Ε½ . energies of the XH and XH X s C, Si, Ge