Information card for entry 1518151

Structure parameters

• Formula: C18 H16 Br N O3
• Calculated formula: C18 H16 Br N O3
• SMILES: Brc1ccc2O[C@@H]3N(CC[C@@H]3[C@H](O)c2c1)C(=O)c1ccccc1
• Title of publication: Catalytic asymmetric difunctionalization of stable tertiary enamides with salicylaldehydes: highly efficient, enantioselective, and diastereoselective synthesis of diverse 4-chromanol derivatives.
• Authors of publication: He, Ling; Zhao, Liang; Wang, De-Xian; Wang, Mei-Xiang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 5972 - 5975
• a: 5.9343 ± 0.0012 Å
• b: 11.372 ± 0.002 Å
• c: 23.049 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1555.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No