Information card for entry 1504903

Structure parameters

• Formula: C11 H17 N O5
• Calculated formula: C11 H17 N O5
• SMILES: O1C[C@@](O[C@@](OC)([C@@]1(OC)C)C)(C=O)CC#N
• Title of publication: Enantiopure 2-substituted glyceraldehyde derivatives by aza-Claisen rearrangement or C-alkylation of enamines.
• Authors of publication: Bridgwood, Katy L.; Tzschucke, C. Christoph; O'Brien, Matthew; Wittrock, Sven; Goodman, Jonathan M.; Davies, John E.; Logan, Angus W. J.; Hüttl, Matthias R M; Ley, Steven V.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 20
• Pages of publication: 4537 - 4540
• a: 6.9222 ± 0.0003 Å
• b: 8.7421 ± 0.0004 Å
• c: 10.5953 ± 0.0005 Å
• α: 90°
• β: 103.477 ± 0.002°
• γ: 90°
• Cell volume: 623.51 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No