Information card for entry 4126608

Structure parameters

• Formula: C17 H20 N2 O5
• Calculated formula: C17 H20 N2 O5
• SMILES: O=C1N(C(=O)NC(=O)[C@@]1(CCC(=O)C(O)(C)C)C)c1ccccc1
• Title of publication: Catalytic Asymmetric Synthesis of Quaternary Barbituric Acids.
• Authors of publication: Del Pozo, Sandra; Vera, Silvia; Oiarbide, Mikel; Palomo, Claudio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 9.83592 ± 0.00012 Å
• b: 6.02967 ± 0.00006 Å
• c: 13.59401 ± 0.00015 Å
• α: 90°
• β: 96.8558 ± 0.0011°
• γ: 90°
• Cell volume: 800.46 ± 0.015 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No