Information card for entry 4023927

Structure parameters

• Formula: C22 H25 Br O4
• Calculated formula: C22 H25 Br O4
• SMILES: Brc1ccc(C(=O)OC[C@@H]([C@H]2O[C@H](C[C@@H]2OCc2ccccc2)C)C)cc1.Brc1ccc(C(=O)OC[C@H]([C@@H]2O[C@@H](C[C@H]2OCc2ccccc2)C)C)cc1
• Title of publication: Diastereoselective, Three-Component Cascade Synthesis of Tetrahydrofurans and Tetrahydropyrans Employing the Tandem Mukaiyama Aldol‒Lactonization Process
• Authors of publication: T. Andrew Mitchell; Cunxiang Zhao; Daniel Romo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9544 - 9551
• a: 18.996 ± 0.016 Å
• b: 5.709 ± 0.005 Å
• c: 20.557 ± 0.017 Å
• α: 90°
• β: 115.272 ± 0.009°
• γ: 90°
• Cell volume: 2016 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No