Information card for entry 1550571

Structure parameters

• Formula: C16 H21 N3 O4
• Calculated formula: C16 H21 N3 O4
• SMILES: O=C1N(C(=O)C(N1NC(=O)OC(C)(C)C)(c1ccccc1)C)C
• Title of publication: Connective Synthesis of 5,5-Disubstituted Hydantoins by Tandem α-Amination and α-Arylation of Silyl Ketene Acetals
• Authors of publication: Saunthwal, Rakesh; Cornall, Matthew; Abrams, Roman; Ward, John; Clayden, Jonathan
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 21.1353 ± 0.0004 Å
• b: 9.1587 ± 0.0002 Å
• c: 16.9027 ± 0.0003 Å
• α: 90°
• β: 92.271 ± 0.001°
• γ: 90°
• Cell volume: 3269.32 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No