Information card for entry 1507204

Structure parameters

• Chemical name: rac-(1S)-1-((2S,2aS,8R,12bR)-11-methoxy-2,3,4,5,6,7,8,12b-octahydro- 2a,8-epoxynaphtho[1,2-c]isobenzofuran-2-yl)but-3-en-1-ol
• Formula: C21 H26 O4
• Calculated formula: C21 H26 O4
• SMILES: O1[C@H]2C[C@]34[C@@]1([C@H](O[C@H]4c1c2ccc(OC)c1)[C@H](O)CC=C)CCCC3.O1[C@@H]2C[C@@]34[C@]1([C@@H](O[C@@H]4c1c2ccc(OC)c1)[C@@H](O)CC=C)CCCC3
• 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: 13.0857 ± 0.0004 Å
• b: 7.8334 ± 0.0002 Å
• c: 20.9658 ± 0.0016 Å
• α: 90°
• β: 126.525 ± 0.005°
• γ: 90°
• Cell volume: 1727.02 ± 0.19 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: 0.0592
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No