Information card for entry 1507194

Structure parameters

• Chemical name: (2R,5aR,9aS)-9a-((R)-(3,5-dimethylphenyl)(methoxymethoxy)methyl)-2,6,7,8,9,9a- hexahydro-1H-2,5a-epoxybenzo[d]oxepine
• Formula: C21 H28 O4
• Calculated formula: C21 H28 O4
• SMILES: O([C@@H]([C@@]12CCCC[C@@]31O[C@@H](OC=C3)C2)c1cc(cc(c1)C)C)COC
• 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: 18.037 ± 0.006 Å
• b: 7.825 ± 0.005 Å
• c: 13.631 ± 0.01 Å
• α: 90°
• β: 98.78 ± 0.02°
• γ: 90°
• Cell volume: 1901 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No