Information card for entry 1507202

Structure parameters

• Chemical name: racemic ((2S,2aS,6aS,8S,12bR)-9,10,11-trimethoxy-2,3,4,5,6,7,8,12b-octahydro-2a,8 -epoxynaphtho[1,2-c]isobenzofuran-2-yl)methanol
• Formula: C20 H26 O6
• Calculated formula: C20 H26 O6
• SMILES: O1[C@@H](CO)[C@]23O[C@@H]4C[C@@]3(CCCC2)[C@H]1c1c4c(OC)c(OC)c(OC)c1.O1[C@H](CO)[C@@]23O[C@H]4C[C@]3(CCCC2)[C@@H]1c1c4c(OC)c(OC)c(OC)c1
• 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: 8.1543 ± 0.0003 Å
• b: 10.2746 ± 0.0003 Å
• c: 10.7365 ± 0.0007 Å
• α: 92.296 ± 0.007°
• β: 90.564 ± 0.006°
• γ: 98.526 ± 0.007°
• Cell volume: 888.76 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No