Information card for entry 1507195

Structure parameters

• Chemical name: rac-(4aR,8aR,9R)-11-methoxy-5,6,7,8,9,13b-hexahydro-1H- 1,9-epoxy-3,8a-methanoanthra[4a,10-d][1,3]dioxin
• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: O1[C@@H]2O[C@@]34[C@@H]5[C@H]1O[C@H]([C@@]4(C2)CCCC3)c1c5ccc(OC)c1.O1[C@H]2O[C@]34[C@H]5[C@@H]1O[C@@H]([C@]4(C2)CCCC3)c1c5ccc(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: 9.031 ± 0.002 Å
• b: 13.795 ± 0.005 Å
• c: 11.711 ± 0.004 Å
• α: 90°
• β: 97.189 ± 0.005°
• γ: 90°
• Cell volume: 1447.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No