Information card for entry 1505944

Structure parameters

• Formula: C12 H15 N O2
• Calculated formula: C12 H15 N O2
• SMILES: C(=O)([C@@H]([C@@H](C=C)C)O)Nc1ccccc1.C(=O)([C@H]([C@H](C=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: 18.011 ± 0.005 Å
• b: 18.011 ± 0.005 Å
• c: 14.279 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4632 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No