Information card for entry 7151245

Structure parameters

• Formula: C17 H27 N O3
• Calculated formula: C17 H27 N O3
• SMILES: O1C(=O)N([C@H](C1(C)C)C(C)C)C(=O)[C@H]1[C@@H](CC(=CC1)C)C
• Title of publication: SuperQuat 5,5-dimethyl-4-iso-propyloxazolidin-2-one as a mimic of Evans 4-tert-butyloxazolidin-2-one.
• Authors of publication: Bull, Steven D.; Davies, Stephen G.; Garner, A. Christopher; Kruchinin, Dennis; Key, Min-Suk; Roberts, Paul M.; Savory, Edward D.; Smith, Andrew D.; Thomson, James E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 15
• Pages of publication: 2945 - 2964
• a: 6.9391 ± 0.0002 Å
• b: 8.0963 ± 0.0003 Å
• c: 15.5077 ± 0.0005 Å
• α: 90°
• β: 101.182 ± 0.003°
• γ: 90°
• Cell volume: 854.7 ± 0.05 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.0612
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9657
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No