Information card for entry 1507192

Structure parameters

• Chemical name: rac-[(2R,5aR,9aS)-9a-((R)]-(3,5-dimethoxyphenyl)(methoxymethoxy) methyl)-2,6,7,8,9,9a-hexahydro-1H-2,5a-epoxybenzo[d]oxepine
• Formula: C21 H28 O6
• Calculated formula: C21 H28 O6
• SMILES: O1[C@@H]2O[C@@]3(C=C1)CCCC[C@]3(C2)[C@H](OCOC)c1cc(OC)cc(OC)c1.O1[C@H]2O[C@]3(C=C1)CCCC[C@@]3(C2)[C@@H](OCOC)c1cc(OC)cc(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: 13.3486 ± 0.0006 Å
• b: 14.6574 ± 0.0006 Å
• c: 20.1067 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3934 ± 0.4 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 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: 0.0477
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No