Information card for entry 1504899

Structure parameters

• Formula: C18 H32 Br N O4
• Calculated formula: C18 H32 Br N O4
• SMILES: [Br-].[N+]1(/C=C/2O[C@@](OC)([C@@](OC2)(OC)C)C)(CC(=C)C)CCCCC1
• 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: 7.9067 ± 0.0002 Å
• b: 12.6246 ± 0.0003 Å
• c: 10.7306 ± 0.0003 Å
• α: 90°
• β: 110.151 ± 0.001°
• γ: 90°
• Cell volume: 1005.55 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No