Information card for entry 1507203

Structure parameters

• Chemical name: ((2S,2aS,6aS,8R,12bR)-10-methoxy-9,11-dimethyl-2,3,4,5,6,7,8,12b -octahydro-2a,8-epoxynaphtho[1,2-c]isobenzofuran-2-yl)methanol
• Formula: C20 H26 O4
• Calculated formula: C20 H26 O4
• SMILES: O1[C@@]23CCCC[C@]43[C@@H](O[C@@H]2CO)c2cc(c(OC)c(c2[C@@H]1C4)C)C
• 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: 6.7785 ± 0.0002 Å
• b: 8.1193 ± 0.0003 Å
• c: 30.163 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1660.07 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No