Information card for entry 1507200

Structure parameters

• Chemical name: (4aR,9R,9aR)-7-methoxy-1,2,3,4,9,10-hexahydro-4a,9a- (epoxyethano)-9,10-(epoxymethano)anthracene
• Formula: C18 H22 O3
• Calculated formula: C18 H22 O3
• SMILES: O1CC[C@@]23[C@]1([C@@H]1CO[C@H]3c3c1ccc(OC)c3)CCCC2
• 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: 7.3848 ± 0.0005 Å
• b: 7.8147 ± 0.0007 Å
• c: 12.8239 ± 0.0003 Å
• α: 90°
• β: 104.222 ± 0.006°
• γ: 90°
• Cell volume: 717.38 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No