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Crystal structure of rac-(3aR,4S,5aR,6S,9R,10aS,10bR)-3a,5a,9-tri-methyl-tetra-deca-hydro-6,9-ep-oxy-cyclo-hepta-[e]inden-4-ol monohydrate.

Schäfer A, Golz C, Preut H, Strohmann C, Hiersemann M - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The structure could be solved in the space groups I-4 and I41/a.The refinement in the acentric space group, however, gave significantly better results and these are used in this paper.O-H⋯O hydrogen bonds are observed between the organic mol-ecules, between the organic mol-ecules and the water mol-ecules, and between the water mol-ecules, forming a chain along the c-axis direction.

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Affiliation: Fakultät Chemie und Chemische Biologie, Technische Universität Dortmund, Otto-Hahn-Strasse 6, 44221 Dortmund, Germany.

ABSTRACT
The title hydrate, C17H28O2·H2O, was synthesized in order to determine the relative configuration of the tetra-cyclic framework. The fused 5,6,7-tricarbocyclic core exhibits an entire cis-annulation, featuring a 1,4-cis-relation of the angular methyl groups in the six-membered ring. The oxa bridge of the ep-oxy-cyclo-heptane moiety is oriented towards the concave face of the boat-shaped mol-ecule, whereas the angular methyl groups are directed towards the convex face. The asymmetric unit of the crystal contains two nearly identical formula units, which are related via a pseudo-centre of symmetry. The structure could be solved in the space groups I-4 and I41/a. The refinement in the acentric space group, however, gave significantly better results and these are used in this paper. O-H⋯O hydrogen bonds are observed between the organic mol-ecules, between the organic mol-ecules and the water mol-ecules, and between the water mol-ecules, forming a chain along the c-axis direction.

No MeSH data available.


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: Unit cell showing the 1-D network of molecules linked by intermolecular O—H ···O hydrogen bonds along crystallographic c axis. Hydrogen bonds between the C17H28O2 molecules, between C17H28O2 and water molecules and between water molecules are shown as dotted lines. H atoms not involved are omitted.
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Fap2: : Unit cell showing the 1-D network of molecules linked by intermolecular O—H ···O hydrogen bonds along crystallographic c axis. Hydrogen bonds between the C17H28O2 molecules, between C17H28O2 and water molecules and between water molecules are shown as dotted lines. H atoms not involved are omitted.


Crystal structure of rac-(3aR,4S,5aR,6S,9R,10aS,10bR)-3a,5a,9-tri-methyl-tetra-deca-hydro-6,9-ep-oxy-cyclo-hepta-[e]inden-4-ol monohydrate.

Schäfer A, Golz C, Preut H, Strohmann C, Hiersemann M - Acta Crystallogr E Crystallogr Commun (2015)

: Unit cell showing the 1-D network of molecules linked by intermolecular O—H ···O hydrogen bonds along crystallographic c axis. Hydrogen bonds between the C17H28O2 molecules, between C17H28O2 and water molecules and between water molecules are shown as dotted lines. H atoms not involved are omitted.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4555390&req=5

Fap2: : Unit cell showing the 1-D network of molecules linked by intermolecular O—H ···O hydrogen bonds along crystallographic c axis. Hydrogen bonds between the C17H28O2 molecules, between C17H28O2 and water molecules and between water molecules are shown as dotted lines. H atoms not involved are omitted.
Bottom Line: The structure could be solved in the space groups I-4 and I41/a.The refinement in the acentric space group, however, gave significantly better results and these are used in this paper.O-H⋯O hydrogen bonds are observed between the organic mol-ecules, between the organic mol-ecules and the water mol-ecules, and between the water mol-ecules, forming a chain along the c-axis direction.

View Article: PubMed Central - HTML - PubMed

Affiliation: Fakultät Chemie und Chemische Biologie, Technische Universität Dortmund, Otto-Hahn-Strasse 6, 44221 Dortmund, Germany.

ABSTRACT
The title hydrate, C17H28O2·H2O, was synthesized in order to determine the relative configuration of the tetra-cyclic framework. The fused 5,6,7-tricarbocyclic core exhibits an entire cis-annulation, featuring a 1,4-cis-relation of the angular methyl groups in the six-membered ring. The oxa bridge of the ep-oxy-cyclo-heptane moiety is oriented towards the concave face of the boat-shaped mol-ecule, whereas the angular methyl groups are directed towards the convex face. The asymmetric unit of the crystal contains two nearly identical formula units, which are related via a pseudo-centre of symmetry. The structure could be solved in the space groups I-4 and I41/a. The refinement in the acentric space group, however, gave significantly better results and these are used in this paper. O-H⋯O hydrogen bonds are observed between the organic mol-ecules, between the organic mol-ecules and the water mol-ecules, and between the water mol-ecules, forming a chain along the c-axis direction.

No MeSH data available.


Related in: MedlinePlus