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Rac-(Z)-Methyl 1-benzyl-3-[(3-hy-droxy-quinuclidin-2-yl-idene)meth-yl]-1H-indole-6-carboxyl-ate.

ABSTRACT: In the title compound, C(25)H(26)N(2)O(3), the double bond connecting the aza-bicyclic and indole units has Z geometry. The compound was obtained as a racemate, and since the crystal is centrosymmetric it contains equal amounts of the S and R enanti-omers. However, the structure is disordered such that the asymmetric unit contains both enanti-omers in unequal amounts [refined occupancies 0.904?(2) and 0.096?(2)]. The dihedral angle between the benzene ring of the benzyl group and the mean plane of the indole ring is 76.07?(3)?°. In the crystal, mol-ecules are linked by O-H?O(carbon-yl) hydrogen bonds into chains propagating in [110].

SUBMITTER: Penthala NR

PROVIDER: S-EPMC3515217 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature

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rac-(Z)-Methyl 1-benzyl-3-[(3-hy-droxy-quinuclidin-2-yl-idene)meth-yl]-1H-indole-6-carboxyl-ate.

Penthala Narsimha Reddy NR Ponugoti Purushotham Rao PR Parkin Sean S Crooks Peter A PA

Acta crystallographica. Section E, Structure reports online 20121013 Pt 11

In the title compound, C(25)H(26)N(2)O(3), the double bond connecting the aza-bicyclic and indole units has Z geometry. The compound was obtained as a racemate, and since the crystal is centrosymmetric it contains equal amounts of the S and R enanti-omers. However, the structure is disordered such that the asymmetric unit contains both enanti-omers in unequal amounts [refined occupancies 0.904 (2) and 0.096 (2)]. The dihedral angle between the benzene ring of the benzyl group and the mean plane ...[more]

PMID: 23284437

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