Information card for entry 7151232

Structure parameters

• Formula: C12 H15 N O2
• Calculated formula: C12 H15 N O2
• SMILES: [C@H]1(c2ccccc2)CC(OC(=O)N1)(C)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: 9.2401 ± 0.0001 Å
• b: 10.581 ± 0.0001 Å
• c: 46.9695 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4592.18 ± 0.08 ų
• Cell temperature: 100 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: 0.0896
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0322
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No