Information card for entry 7151231

Structure parameters

• Formula: C10 H11 N O2
• Calculated formula: C10 H11 N O2
• SMILES: [C@@H]1(c2ccccc2)NC(=O)OCC1
• 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: 5.9454 ± 0.0002 Å
• b: 8.1078 ± 0.0003 Å
• c: 18.0676 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 870.93 ± 0.05 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections included in the refinement: 0.0326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No