Information card for entry 7150661

Structure parameters

• Formula: C30 H35 N O2
• Calculated formula: C30 H35 N O2
• SMILES: O=C(N[C@@H](c1ccccc1)C)[C@H]([C@@H](/C=C/CCOCc1ccccc1)C)Cc1ccccc1
• 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: 4.8727 ± 0.0001 Å
• b: 10.8284 ± 0.0002 Å
• c: 24.6333 ± 0.0006 Å
• α: 90°
• β: 95.4698 ± 0.0009°
• γ: 90°
• Cell volume: 1293.82 ± 0.05 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: 0.0683
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.0444
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1768
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No