Information card for entry 1547099

Structure parameters

• Common name: PD-VII-249
• Formula: C21 H21 N O
• Calculated formula: C21 H21 N O
• SMILES: O[C@@H]([C@H]([C@H](N)c1ccccc1)c1ccccc1)c1ccccc1.O[C@H]([C@@H]([C@@H](N)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Umpolung Synthesis of 1,3-Amino Alcohols: Stereoselective Addition of 2-Azaallyl Anions to Epoxides.
• Authors of publication: Daniel, Paige E.; Weber, Alexandria E.; Malcolmson, Steven J.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3490 - 3493
• a: 11.6546 ± 0.0013 Å
• b: 6.183 ± 0.0005 Å
• c: 23.033 ± 0.003 Å
• α: 90°
• β: 100.63 ± 0.006°
• γ: 90°
• Cell volume: 1631.3 ± 0.3 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: 0.0719
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No