17-Acetoxymulinic acid
The title compound, [systematic name: 5a-acetoxymethyl-3-isopropyl-8-methyl-1,2,3,3a,4,5,5a,6,7,10,10a,10b-dodecahydro-7,10-endo-epidioxycyclohepta[e]indene-3a-carboxylic acid], C22H32O6 (I), is closely related to methyl 5a-acetoxymethyl-3-isopropyl-8-methyl-1,2,3,3a,4,5,5a,6,7,10,10a,10b-dodecahydro-7,10-endo-epidioxycyclohepta[e]indene-3a-carboxylate, (II) [Brito et al., (2008 ▶). Acta Cryst. E64, o1209]. There are two molecules in the asymmetric unit, which are linked by two strong intramolecular O—H⋯O hydrogen bonds with graph-set motif R 2 2(8). In both (I) and (II), the conformation of the three fused rings are almost identical. The five-membered ring has an envelope conformation, the six-membered ring has a chair conformation and the seven-membered ring has a boat conformation. The most obvious differences between the two compounds is the observed disorder of the acetoxymethyl fragments in both molecules of the asymmetric unit of (I). This disorder is not observed in (II). The crystal structure and the molecular conformation is stabilized by intermolecular C—H⋯O hydrogen bonds. The ability to form hydrogen bonds is different in the two compounds. The crystal studied was a non-merohedral twin, the ratio of the twin components being 0.28 (1):0.72 (1)
| Main Authors: | , , , , |
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| Format: | info:eu-repo/semantics/article biblioteca |
| Language: | eng |
| Subjects: | info:eu-repo/classification/Autores/SINGLE-CRYSTAL X-RAY STUDY, info:eu-repo/classification/Autores/T = 173 K; MEAN (C–C) = 0.008 A˚, info:eu-repo/classification/Autores/DISORDER IN MAIN RESIDUE, info:eu-repo/classification/Autores/R FACTOR = 0.055, info:eu-repo/classification/Autores/WR FACTOR = 0.137, info:eu-repo/classification/Autores/DATA-TO-PARAMETER RATIO = 7.8., info:eu-repo/classification/cti/2, |
| Online Access: | http://cicy.repositorioinstitucional.mx/jspui/handle/1003/1302 |
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