Information card for entry 1507201

Structure parameters

• Chemical name: (rac-(3aS,7aS,8S,10R)-10-(3,5-dimethylphenyl)hexahydro- 3a,7a-(methanooxymethano)benzofuran-8-yl)methanol
• Formula: C19 H26 O3
• Calculated formula: C19 H26 O3
• SMILES: O1CC[C@@]23[C@]1([C@@H](O[C@@H]3c1cc(cc(c1)C)C)CO)CCCC2.O1CC[C@]23[C@@]1([C@H](O[C@H]3c1cc(cc(c1)C)C)CO)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: 8.1781 ± 0.0011 Å
• b: 10.0146 ± 0.0017 Å
• c: 11.4361 ± 0.0014 Å
• α: 100.38 ± 0.011°
• β: 109.448 ± 0.01°
• γ: 108.411 ± 0.012°
• Cell volume: 794.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No