Information card for entry 1503503

Structure parameters

• Formula: C28 H33 N O2
• Calculated formula: C28 H33 N O2
• SMILES: O([C@H]([C@H](CCCC)c1ccccc1)c1ccccc1)C(=O)N(c1ccccc1)C(C)C.O([C@@H]([C@@H](CCCC)c1ccccc1)c1ccccc1)C(=O)N(c1ccccc1)C(C)C
• Title of publication: Tertiary alcohols by tandem β-carbolithiation and N→C aryl migration in enol carbamates.
• Authors of publication: Fournier, Anne M.; Clayden, Jonathan
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 142 - 145
• a: 9.807 ± 0.004 Å
• b: 23.295 ± 0.01 Å
• c: 21.312 ± 0.009 Å
• α: 90°
• β: 90.032 ± 0.009°
• γ: 90°
• Cell volume: 4869 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2003
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No