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(3S)-14,16-Dihy-droxy-3-methyl-3,4,5,6,9,10,11,12-octa-hydro-1H-2-benzoxacyclo-tetra-decine-1,7(8H)-dione (zearalanone) monohydrate.

ABSTRACT: The absolute configuration of the title compound, C(18)H(24)O(5)·H(2)O, was not been determined by anomalous-dispersion effects, but has been assigned by reference to an unchanging chiral centre in the synthetic procedure. Intra-molecular O-H?O hydrogen bonds stabilize the mol-ecular conformation. In the crystal, O-H?O hydrogen bonds link the main mol-ecules and the water mol-ecules, forming an infinite three-dimensional network.

SUBMITTER: Drzymala S

PROVIDER: S-EPMC3344672 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

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(3S)-14,16-Dihy-droxy-3-methyl-3,4,5,6,9,10,11,12-octa-hydro-1H-2-benzoxacyclo-tetra-decine-1,7(8H)-dione (zearalanone) monohydrate.

Drzymala Sarah S Kraus Werner W Emmerling Franziska F Koch Matthias M

Acta crystallographica. Section E, Structure reports online 20120428 Pt 5

The absolute configuration of the title compound, C(18)H(24)O(5)·H(2)O, was not been determined by anomalous-dispersion effects, but has been assigned by reference to an unchanging chiral centre in the synthetic procedure. Intra-molecular O-H⋯O hydrogen bonds stabilize the mol-ecular conformation. In the crystal, O-H⋯O hydrogen bonds link the main mol-ecules and the water mol-ecules, forming an infinite three-dimensional network. ...[more]

PMID: 22590434

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(3S,11Z)-14,16-Dihy-droxy-3-methyl-3,4,5,6,9,10-hexa-hydro-1H-2-benz-oxacyclo-tetra-decine-1,7(8H)-dione (cis-zearalenone): a redetermination.

Project description:The title compound, also known as cis-zearalenone (cis-ZEN), C(18)H(22)O(5), has already been reported elsewhere [Griffin et al. (1981 ?). ACA Ser.29, 35], but no atomic coordinates are publicly available. The mol-ecule is of inter-est with respect to its toxicity. In the crystal, intra-molecular O-H?O hydrogen bonds stabilize the mol-ecular conformation, while inter-molecular O-H?O hydrogen bonds link the mol-ecules to form infinite chains along the [110] and [1-10] directions. The absolute configuration has been assigned by reference to an unchanging chiral centre in the synthetic procedure.

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