Information card for entry 7151247

Structure parameters

• Formula: C17 H23 N O3
• Calculated formula: C17 H23 N O3
• SMILES: N1([C@H](C(OC1=O)(C)C)C(C)C)C(=O)[C@H](c1ccccc1)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: 6.5167 ± 0.0001 Å
• b: 7.9303 ± 0.0002 Å
• c: 15.8324 ± 0.0004 Å
• α: 90°
• β: 92.8893 ± 0.0009°
• γ: 90°
• Cell volume: 817.17 ± 0.03 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: 0.0348
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections included in the refinement: 0.0328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1366
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No