Information card for entry 4118158

Structure parameters

• Formula: C15 H17 Br N2 O4
• Calculated formula: C15 H17 Br N2 O4
• SMILES: Br[C@H]([C@H](NC(=O)OCc1ccccc1)N1C(=O)CCC1=O)C
• Title of publication: Highly Enantioselective Electrophilic α-Bromination of Enecarbamates: Chiral Phosphoric Acid and Calcium Phosphate Salt Catalysts
• Authors of publication: Aurélien Alix; Claudia Lalli; Pascal Retailleau; Géraldine Masson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 10389 - 10392
• a: 13.7772 ± 0.0009 Å
• b: 9.085 ± 0.0002 Å
• c: 13.841 ± 0.0009 Å
• α: 90°
• β: 152.431 ± 0.011°
• γ: 90°
• Cell volume: 801.8 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No