Information card for entry 7152823

Structure parameters

• Formula: C16 H12 Br N O3
• Calculated formula: C16 H12 Br N O3
• SMILES: Brc1cccc2c1C[C@](O)(C2=O)C(=O)Nc1ccccc1
• Title of publication: Enantioselective α-hydroxylation of β-ketoamides.
• Authors of publication: De Fusco, Claudia; Meninno, Sara; Tedesco, Consiglia; Lattanzi, Alessandra
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 896 - 899
• a: 9.801 ± 0.003 Å
• b: 10.969 ± 0.003 Å
• c: 14.07 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1512.6 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1224
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No