Information card for entry 1507193

Structure parameters

• Chemical name: rac-(2R,5aR,9aS)-9a-((S)-benzo[d][1,3]dioxol-5-yl (methoxymethoxy)methyl)-2,6,7,8,9,9a-hexahydro-1H-2,5a- epoxybenzo[d]oxepine
• Formula: C20 H24 O6
• Calculated formula: C20 H24 O6
• SMILES: O1[C@H]2OC=C[C@]31CCCC[C@]3(C2)[C@@H](OCOC)c1cc2OCOc2cc1.O1[C@@H]2OC=C[C@@]31CCCC[C@@]3(C2)[C@H](OCOC)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: 12.3489 ± 0.0008 Å
• b: 15.4961 ± 0.0008 Å
• c: 12.4019 ± 0.0008 Å
• α: 90°
• β: 133.278 ± 0.009°
• γ: 90°
• Cell volume: 1727.8 ± 0.3 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: 0.0543
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No