Information card for entry 4126607

Structure parameters

• Formula: C29 H28 N2 O3 S
• Calculated formula: C29 H28 N2 O3 S
• SMILES: S(C1=NC(=O)[C@@](C(=O)N1C)(CCC(=O)c1cccc(c1)C)Cc1ccccc1)Cc1ccccc1
• 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: 13.87209 ± 0.00018 Å
• b: 14.5091 ± 0.0002 Å
• c: 24.6499 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4961.32 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0709
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No