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

Macías MA, Suescun L, Pandolfi E, Schapiro V, Tibhe GD, Mombrú ÁW - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The dihedral angle between the mean planes of the rings is 76.80 (11)° as a result of their cis-fusion.In the crystal, mol-ecules 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 inter-actions along [100], creating (001) sheets that inter-act only by weak van der Waals forces.

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Affiliation: Cryssmat-Lab/Cátedra de Física/DETEMA, Facultad de Química, Universidad de la República, Montevideo, Uruguay ; Grupo INTERFASE, Universidad Industrial de Santander, Carrera 27, Calle 9, Ciudad Universitaria, Bucaramanga, Colombia.

ABSTRACT
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 mol-ecule 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, mol-ecules 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 inter-actions along [100], creating (001) sheets that inter-act only by weak van der Waals forces.

No MeSH data available.


The mol­ecular structure of the title compound, showing the anisotropic displacement ellipsoids drawn at the 50% probability level.
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fig2: The mol­ecular structure of the title compound, showing the anisotropic displacement ellipsoids drawn at the 50% probability level.

Mentions: Fig. 2 ▸ shows the mol­ecule of the title compound. The absolute configuration of the title compound, determined as 3aS,4S,5R,7aR on the basis of the synthetic pathway, was confirmed by X-ray diffraction on the basis of anomalous dispersion of light atoms only. The five-membered ring (O1–C2–O3–C3A–C7A) adopts a twisted conformation with puckering parameters Q(2) = 0.342 (2) Å and φ = 122.1 (3)°. The six-membered ring (C3A–C4–C5–C6–C7–C7A) adopts an envelope conformation with atom C4 as the flap. In this case, the puckering parameters are Q = 0.466 (2) Å, θ = 52.1 (2) and φ = 50.8 (3)°. The fused rings are nearly perpendicular with a dihedral angle of 76.20 (11)° as a result of their cis-fusion.


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

Macías MA, Suescun L, Pandolfi E, Schapiro V, Tibhe GD, Mombrú ÁW - Acta Crystallogr E Crystallogr Commun (2015)

The mol­ecular structure of the title compound, showing the anisotropic displacement ellipsoids drawn at the 50% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4555417&req=5

fig2: The mol­ecular structure of the title compound, showing the anisotropic displacement ellipsoids drawn at the 50% probability level.
Mentions: Fig. 2 ▸ shows the mol­ecule of the title compound. The absolute configuration of the title compound, determined as 3aS,4S,5R,7aR on the basis of the synthetic pathway, was confirmed by X-ray diffraction on the basis of anomalous dispersion of light atoms only. The five-membered ring (O1–C2–O3–C3A–C7A) adopts a twisted conformation with puckering parameters Q(2) = 0.342 (2) Å and φ = 122.1 (3)°. The six-membered ring (C3A–C4–C5–C6–C7–C7A) adopts an envelope conformation with atom C4 as the flap. In this case, the puckering parameters are Q = 0.466 (2) Å, θ = 52.1 (2) and φ = 50.8 (3)°. The fused rings are nearly perpendicular with a dihedral angle of 76.20 (11)° as a result of their cis-fusion.

Bottom Line: The dihedral angle between the mean planes of the rings is 76.80 (11)° as a result of their cis-fusion.In the crystal, mol-ecules 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 inter-actions along [100], creating (001) sheets that inter-act only by weak van der Waals forces.

View Article: PubMed Central - HTML - PubMed

Affiliation: Cryssmat-Lab/Cátedra de Física/DETEMA, Facultad de Química, Universidad de la República, Montevideo, Uruguay ; Grupo INTERFASE, Universidad Industrial de Santander, Carrera 27, Calle 9, Ciudad Universitaria, Bucaramanga, Colombia.

ABSTRACT
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 mol-ecule 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, mol-ecules 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 inter-actions along [100], creating (001) sheets that inter-act only by weak van der Waals forces.

No MeSH data available.