Information card for entry 4118796

Structure parameters

• Formula: C20 H21 Br O4
• Calculated formula: C20 H21 Br O4
• SMILES: Brc1ccc(cc1)[C@@H]1O[C@@H](C[C@@](O)(C1)c1ccccc1)C(=O)OCC
• Title of publication: Completely OH-Selective FeCl3-Catalyzed Prins Cyclization: Highly Stereoselective Synthesis of 4-OH-Tetrahydropyrans
• Authors of publication: Ke Zheng; Xiaohua Liu; Song Qin; Mingsheng Xie; Lili Lin; Changwei Hu; Xiaoming Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17564 - 17573
• a: 23.318 ± 0.004 Å
• b: 7.5855 ± 0.0007 Å
• c: 10.579 ± 0.0013 Å
• α: 90°
• β: 101.398 ± 0.013°
• γ: 90°
• Cell volume: 1834.3 ± 0.4 ų
• Cell temperature: 144.9 K
• Ambient diffraction temperature: 144.9 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No