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Methyl 3,5,5,6,8,8-hexa-methyl-5,6,7,8-tetra-hydro-naphthalene-2-carboxyl-ate (AHTN-COOMe).

ABSTRACT: Crystals of the title compound, C(18)H(26)O(2), were grown from ethyl acetate. Due to the racemic precursor, the title compound is also obtained as a racemate. Disorder was observed during structure refinement, originating from two possible half-chair conformations of the non-aromatic ring. The disorder was refined by introducing split positions in the cyclo-hexane ring regarding the two possible R and S-enantiomers at the chiral CH group [ratio 0.744?(3):0.256?(3)]. The crystal structure features pairs of inversion-related molecules connected by pairs of non-classical C-H?O hydrogen bonds.

SUBMITTER: Kuhlich P

PROVIDER: S-EPMC3051644 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

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Methyl 3,5,5,6,8,8-hexa-methyl-5,6,7,8-tetra-hydro-naphthalene-2-carboxyl-ate (AHTN-COOMe).

Kuhlich Paul P Emmerling Franziska F Piechotta Christian C Nehls Irene I

Acta crystallographica. Section E, Structure reports online 20110126 Pt 2

Crystals of the title compound, C(18)H(26)O(2), were grown from ethyl acetate. Due to the racemic precursor, the title compound is also obtained as a racemate. Disorder was observed during structure refinement, originating from two possible half-chair conformations of the non-aromatic ring. The disorder was refined by introducing split positions in the cyclo-hexane ring regarding the two possible R and S-enantiomers at the chiral CH group [ratio 0.744 (3):0.256 (3)]. The crystal structure featur ...[more]

PMID: 21523141

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