Information card for entry 7150660

Structure parameters

• Formula: C17 H23 N O
• Calculated formula: C17 H23 N O
• SMILES: O=C(N[C@@H](c1ccccc1)C)[C@@H](C)[C@@H](/C=C/C=C)C
• Title of publication: Doubly diastereoselective [3,3]-sigmatropic aza-Claisen rearrangements
• Authors of publication: Davies, Stephen G.; Garner, A. Christopher; Nicholson, Rebecca L.; Osborne, James; Roberts, Paul M.; Savory, Edward D.; Smith, Andrew D.; Thomson, James E.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2604 - 2611
• a: 12.3683 ± 0.0017 Å
• b: 4.9903 ± 0.0008 Å
• c: 12.8281 ± 0.0018 Å
• α: 90°
• β: 93.207 ± 0.013°
• γ: 90°
• Cell volume: 790.5 ± 0.2 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: 0.0533
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0335
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No