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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.


Packing of the title compound, viewed along [100], showing hydrogen-bonded chains of mol­ecules
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fig3: Packing of the title compound, viewed along [100], showing hydrogen-bonded chains of mol­ecules

Mentions: In the crystal structure, the mol­ecules are connected in the three crystallographic directions by inter­molecular inter­actions of different strengths (Table 1 ▸). In the [010] direction hydrogen bonds O41—H41⋯O3i and O51—H51⋯O41i [symmetry code: (i) −x, y + , −z + ] join mol­ecules into chains that are further connected by weaker C7A—H7A⋯O51ii [symmetry code: (ii) x + 1, y, z] hydrogen bonds along [100], forming (001) sheets. Hydrogen bonds of the O—H⋯O type generate (10) motifs (Fig. 3 ▸). There are only weak van der Waals forces acting between neighbouring (001) sheets.


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)

Packing of the title compound, viewed along [100], showing hydrogen-bonded chains of mol­ecules
© Copyright Policy - open-access
Related In: Results  -  Collection

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

fig3: Packing of the title compound, viewed along [100], showing hydrogen-bonded chains of mol­ecules
Mentions: In the crystal structure, the mol­ecules are connected in the three crystallographic directions by inter­molecular inter­actions of different strengths (Table 1 ▸). In the [010] direction hydrogen bonds O41—H41⋯O3i and O51—H51⋯O41i [symmetry code: (i) −x, y + , −z + ] join mol­ecules into chains that are further connected by weaker C7A—H7A⋯O51ii [symmetry code: (ii) x + 1, y, z] hydrogen bonds along [100], forming (001) sheets. Hydrogen bonds of the O—H⋯O type generate (10) motifs (Fig. 3 ▸). There are only weak van der Waals forces acting between neighbouring (001) sheets.

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.