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Open Access Crystal structure and absolute configuration of (3aS,4S,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol

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The absolute configuration of the title compound, C10H16O4, determined as 3aS,4S,5R,7aR on the basis of the synthetic pathway, was confirmed by X-ray diffraction. The molecule contains a five- and a six-membered ring that adopt twisted and envelope conformations, respectively. The dihedral angle between the mean planes of the rings is 76.80 (11)° as a result of their cis-fusion. In the crystal, molecules are linked by two pairs of O—H...O hydrogen bonds, forming chains along [010]. These chains are further connected by weaker C—H...O interactions along [100], creating (001) sheets that interact only by weak van der Waals forces.
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Document Type: Research Article

Affiliations: 1: Cryssmat-Lab/Cátedra de Física/DETEMA, Facultad de Química, Universidad de la República, Montevideo, Uruguay 2: Departamento de Química Orgánica, Facultad de Química, Universidad de la República, Montevideo, Uruguay

Publication date: January 1, 2015

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