Information card for entry 1504904

Structure parameters

• Formula: C18 H24 N4 O8
• Calculated formula: C18 H24 N4 O8
• SMILES: CO[C@]1(C)[C@@](C)(OC)OC[C@@](O1)(CC=C)/C=N/Nc1ccc(cc1N(=O)=O)N(=O)=O
• 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: 7.2898 ± 0.0002 Å
• b: 9.3886 ± 0.0002 Å
• c: 15.9051 ± 0.0006 Å
• α: 91.007 ± 0.001°
• β: 97.177 ± 0.001°
• γ: 111.934 ± 0.001°
• Cell volume: 999.41 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No