Information card for entry 1501875

Structure parameters

• Formula: C20 H23 N O2
• Calculated formula: C20 H23 N O2
• SMILES: O=C(CN(C(=O)C(C)(C)C)Cc1ccccc1)c1ccccc1
• Title of publication: Synthesis of 2-oxazolones and α-aminoketones via palladium-catalyzed reaction of β,β-dibromoenamides.
• Authors of publication: Chai, David I.; Hoffmeister, Laura; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 106 - 109
• a: 15.223 ± 0.0007 Å
• b: 9.7311 ± 0.0004 Å
• c: 11.8244 ± 0.0011 Å
• α: 90°
• β: 93.537 ± 0.003°
• γ: 90°
• Cell volume: 1748.3 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1478
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No