Information card for entry 1507199

Structure parameters

• Chemical name: racemic (2S,4S,4aR,6R,6aS,10aS)-6-(benzo[d][1,3]dioxol-5-yl) hexahydro-4H-2,6a-methano[1,3]dioxino[5,4-c]isobenzofuran-4-yl acetate
• Formula: C20 H22 O7
• Calculated formula: C20 H22 O7
• SMILES: O1[C@H]2O[C@@H](OC(=O)C)[C@@H]3O[C@@H]([C@]4(C2)[C@]13CCCC4)c1cc2OCOc2cc1.O1[C@@H]2O[C@H](OC(=O)C)[C@H]3O[C@H]([C@@]4(C2)[C@@]13CCCC4)c1cc2OCOc2cc1
• Title of publication: Diverging Pathways to Topologically Complex Polycyclic Bis-acetals and Their Ring System Interchange.
• Authors of publication: Castillo, Rafael R.; Aquino, Maurizio; Gandara, Zoila; Safir, Imad; Elkhayat, Zobida; Retailleau, Pascal; Arseniyadis, Siméon
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1628 - 1631
• a: 8.0657 ± 0.0006 Å
• b: 10.0909 ± 0.0008 Å
• c: 11.7529 ± 0.001 Å
• α: 80.484 ± 0.006°
• β: 70.886 ± 0.005°
• γ: 81.82 ± 0.006°
• Cell volume: 887.4 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No