Information card for entry 7151234

Structure parameters

• Formula: C16 H29 N O4
• Calculated formula: C16 H29 N O4
• SMILES: N1([C@H](CC(OC1=O)(C)C)C(C)C)C(=O)[C@@H]([C@H](C(C)C)O)C
• Title of publication: Oxazinanones as chiral auxiliaries: synthesis and evaluation in enolate alkylations and aldol reactions.
• Authors of publication: Davies, Stephen G.; Garner, A. Christopher; Roberts, Paul M.; Smith, Andrew D.; Sweet, Miles J.; Thomson, James E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 14
• Pages of publication: 2753 - 2768
• a: 8.8735 ± 0.0002 Å
• b: 9.7635 ± 0.0003 Å
• c: 11.248 ± 0.0003 Å
• α: 89.749 ± 0.002°
• β: 79.982 ± 0.002°
• γ: 64.9723 ± 0.0011°
• Cell volume: 866.9 ± 0.04 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1334
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No