Information card for entry 4032450

Structure parameters

• Formula: C19 H19 Br O4
• Calculated formula: C19 H19 Br O4
• SMILES: Brc1ccc(COC(=O)C[C@H](C(=O)OCC)c2ccccc2)cc1
• Title of publication: Catalytic, Enantioselective β-Protonation through a Cooperative Activation Strategy.
• Authors of publication: Wang, Michael H.; Barsoum, David; Schwamb, C. Benjamin; Cohen, Daniel T.; Goess, Brian C.; Riedrich, Matthias; Chan, Audrey; Maki, Brooks E.; Mishra, Rama K.; Scheidt, Karl A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 5.7229 ± 0.0001 Å
• b: 9.5442 ± 0.0002 Å
• c: 32.0798 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1752.21 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.88 K
• Number of distinct elements: 4
• 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: 0.0281
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No