Information card for entry 1505947

Structure parameters

• Formula: C17 H17 N O2
• Calculated formula: C17 H17 N O2
• SMILES: C(=O)([C@@H]([C@H](c1ccccc1)C=C)O)Nc1ccccc1
• Title of publication: Asymmetric, anti-selective scandium-catalyzed Sakurai additions to glyoxyamide. Applications to the syntheses of N-boc D-alloisoleucine and D-isoleucine.
• Authors of publication: Evans, David A.; Aye, Yimon; Wu, Jimmy
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 2071 - 2073
• a: 8.4101 ± 0.0017 Å
• b: 8.6372 ± 0.0018 Å
• c: 20.288 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1473.7 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0992
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.398
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No