Information card for entry 1505946

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: 24.869 ± 0.014 Å
• b: 11.816 ± 0.007 Å
• c: 8.085 ± 0.005 Å
• α: 90°
• β: 103.348 ± 0.011°
• γ: 90°
• Cell volume: 2312 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No