Information card for entry 4026735

Structure parameters

• Formula: C20 H22 O
• Calculated formula: C20 H22 O
• SMILES: O1[C@@H](CC=C[C@@H]1C(c1ccccc1)c1ccccc1)CC.O1[C@H](CC=C[C@H]1C(c1ccccc1)c1ccccc1)CC
• Title of publication: Bi(OTf)3-, TfOH-, and TMSOTf- Mediated, One-Pot Epoxide Rearrangement, Addition, and Intramolecular Silyl-Modified Sakurai (ISMS) Cascade toward Dihydropyrans: Comparison of Catalysts and Role of Bi(OTf)3
• Authors of publication: R. Frederick Lambert; Robert J. Hinkle; Stephen E. Ammann; Yajing Lian; Jia Liu; Shane E. Lewis; Robert D. Pike
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9269 - 9277
• a: 17.2161 ± 0.0003 Å
• b: 5.9583 ± 0.0001 Å
• c: 17.2485 ± 0.0003 Å
• α: 90°
• β: 116.211 ± 0.001°
• γ: 90°
• Cell volume: 1587.39 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No